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C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | Improvements to the APBS biomolecular solvation software suite | [
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.84620345,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7406046,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.6632354,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Copying",
"id": "https://openalex.org/C2779151265",
"level": 2,
"score": 0.653492,
"wikidata": "https://www.wikidata.org/wiki/Q1156791"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.62751174,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Data structure",
"id": "https://openalex.org/C162319229",
"level": 2,
"score": 0.6027062,
"wikidata": "https://www.wikidata.org/wiki/Q175263"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.56871665,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.36863762,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Discussing Findings | Advising cautious interpretation of the findings | It is possible that these unmeasured variables could account for some aspects of the results. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "Improvements to the APBS biomolecular solvation software suite"
Function: "Advising cautious interpretation of the findings".
Example Sentence: "It is possible that these unmeasured variables could account for some aspects of the results.". [/INST] | Sentence: "Despite the significant improvements in the APBS software suite, it is important to note that the accuracy of the predicted solvation energies can still be influenced by unmeasured variables, such as temperature and pressure, which should be considered when interpreting the findings."
Query: "What are the potential influences on the accuracy of the APBS software suite's predicted solvation energies beyond the improvements mentioned in the study?" | Despite the significant improvements in the APBS software suite, it is important to note that the accuracy of the predicted solvation energies can still be influenced by unmeasured variables, such as temperature and pressure, which should be considered when interpreting the findings. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | Improvements to the APBS biomolecular solvation software suite | [
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.84620345,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7406046,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.6632354,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Copying",
"id": "https://openalex.org/C2779151265",
"level": 2,
"score": 0.653492,
"wikidata": "https://www.wikidata.org/wiki/Q1156791"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.62751174,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Data structure",
"id": "https://openalex.org/C162319229",
"level": 2,
"score": 0.6027062,
"wikidata": "https://www.wikidata.org/wiki/Q175263"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.56871665,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.36863762,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Writing Conclusions | Referring back to the purpose of the paper or study | However, more research on this topic needs to be undertaken before the association between X and Y is more clearly understood. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "Improvements to the APBS biomolecular solvation software suite"
Function: "Referring back to the purpose of the paper or study".
Example Sentence: "However, more research on this topic needs to be undertaken before the association between X and Y is more clearly understood.". [/INST] | Sentence: "The improvements to the APBS software suite presented in this paper aim to enhance the accuracy and efficiency of biomolecular solvation simulations in computational science."
Query: "What are the specific enhancements made to the APBS software suite in the study and how do they impact the accuracy and efficiency of biomolecular solvation simulations?" | The improvements to the APBS software suite presented in this paper aim to enhance the accuracy and efficiency of biomolecular solvation simulations in computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | Improvements to the APBS biomolecular solvation software suite | [
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.84620345,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7406046,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.6632354,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Copying",
"id": "https://openalex.org/C2779151265",
"level": 2,
"score": 0.653492,
"wikidata": "https://www.wikidata.org/wiki/Q1156791"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.62751174,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Data structure",
"id": "https://openalex.org/C162319229",
"level": 2,
"score": 0.6027062,
"wikidata": "https://www.wikidata.org/wiki/Q175263"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.56871665,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.36863762,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Writing Conclusions | Introducing the limitations of the current study | One of the strengths of this study is that it represents a comprehensive examination of the whole … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "Improvements to the APBS biomolecular solvation software suite"
Function: "Introducing the limitations of the current study".
Example Sentence: "One of the strengths of this study is that it represents a comprehensive examination of the whole …". [/INST] | {"Sentence": "Despite the advancements made in the APBS software suite for biomolecular solvation, the current study has limitations in accurately modeling large and complex systems due to computational resource constraints.",
"Query": "What are the limitations of the APBS software suite in accurately modeling large and complex biomolecular systems?"} | Sentence |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Establishing the importance of the topic for the discipline | A key aspect of X is … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Establishing the importance of the topic for the discipline".
Example Sentence: "A key aspect of X is … ". [/INST] | {'Sentence': "EasySpin represents a significant contribution to the field of computational science in electron paramagnetic resonance (EPR) spectroscopy, offering a comprehensive software package for spectral simulation and analysis.",
'Query': "What is the role of EasySpin in advancing computational methods for EPR spectroscopy?"} | EasySpin represents a significant contribution to the field of computational science in electron paramagnetic resonance (EPR) spectroscopy, offering a comprehensive software package for spectral simulation and analysis. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Referring to previous work to establish what is already known | Recent evidence suggests that … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Referring to previous work to establish what is already known".
Example Sentence: "Recent evidence suggests that … ". [/INST] | Sentence: "Building upon the foundational work in the field of electron paramagnetic resonance (EPR) spectral simulation and analysis, EasySpin offers a comprehensive suite of tools."
Query: "What foundational work has been previously conducted in the field of EPR spectral simulation and analysis?" | Building upon the foundational work in the field of electron paramagnetic resonance (EPR) spectral simulation and analysis, EasySpin offers a comprehensive suite of tools. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Indicating missing, weak, or contradictory evidence | Previous studies have failed to | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Indicating missing, weak, or contradictory evidence".
Example Sentence: "Previous studies have failed to". [/INST] | Sentence: "Despite the availability of several software packages for EPR spectral simulation and analysis, EasySpin stands out due to its comprehensive features and ease of use, but it is important to note that its accuracy relies on the quality of input data and appropriate parameter settings."
Query: "What are the limitations of EasySpin in terms of data quality and parameter settings for EPR spectral simulation and analysis?" | Despite the availability of several software packages for EPR spectral simulation and analysis, EasySpin stands out due to its comprehensive features and ease of use, but it is important to note that its accuracy relies on the quality of input data and appropriate parameter settings. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Stating the purpose of the thesis, dissertation, or research article (note use of present tense) | This thesis examines the way in which the ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Stating the purpose of the thesis, dissertation, or research article (note use of present tense)".
Example Sentence: "This thesis examines the way in which the ...". [/INST] | {'Sentence': "EasySpin software package provides comprehensive spectral simulation and analysis tools for Electron Paramagnetic Resonance (EPR) studies in the field of computational science.", 'Query': "What are the key features of EasySpin software for spectral simulation and analysis in EPR experiments in computational science?"} | EasySpin software package provides comprehensive spectral simulation and analysis tools for Electron Paramagnetic Resonance (EPR) studies in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Explaining keywords (also refer to Defining Terms) | This project was conceived during my time working for X. As a medical advisor, I witnessed … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Explaining keywords (also refer to Defining Terms)".
Example Sentence: "This project was conceived during my time working for X. As a medical advisor, I witnessed …". [/INST] | {'Sentence': "EasySpin is a software package specifically designed for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR) spectroscopy within the field of computational science.", 'Query': "What is EasySpin and what are its applications in EPR spectroscopy within the realm of computational science?"} | EasySpin is a software package specifically designed for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR) spectroscopy within the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | General comments on the relevant literature | The next chapter discusses the specific methods by which the research and analyses were conducted. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "General comments on the relevant literature".
Example Sentence: "The next chapter discusses the specific methods by which the research and analyses were conducted.". [/INST] | Sentence: "In the field of computational science, particularly in Electron Paramagnetic Resonance (EPR) spectroscopy, EasySpin offers a comprehensive software solution for spectral simulation and analysis."
Query: "What are the key features of EasySpin software in the context of EPR spectral simulation and analysis in computational science?" | In the field of computational science, particularly in Electron Paramagnetic Resonance (EPR) spectroscopy, EasySpin offers a comprehensive software solution for spectral simulation and analysis. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Previous research: What has been established or proposed | Publications that concentrate on X more frequently adopt a historical or chronological approach … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Previous research: What has been established or proposed".
Example Sentence: "Publications that concentrate on X more frequently adopt a historical or chronological approach …". [/INST] | Sentence: "Previous EPR (Electron Paramagnetic Resonance) research has employed various methods for spectral simulation and analysis, but EasySpin offers a more comprehensive solution with its extensive range of features."
Query: "What are the key features of EasySpin that distinguish it from other EPR spectral simulation and analysis software?" | Previous EPR (Electron Paramagnetic Resonance) research has employed various methods for spectral simulation and analysis, but EasySpin offers a more comprehensive solution with its extensive range of features. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Referring to a single investigation in the past: researcher prominent | In one well-known recent experiment, limits on X were found to be ... (Smith, 2019). | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Referring to a single investigation in the past: researcher prominent".
Example Sentence: "In one well-known recent experiment, limits on X were found to be ... (Smith, 2019).". [/INST] | {'Sentence': "Researcher X developed EasySpin, a software package that has become prominent in the computational science community for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR) experiments (X et al., 2020).",
'Query': "Who developed the widely-used software package EasySpin for EPR spectral simulation and analysis in computational science?"} | Researcher X developed EasySpin, a software package that has become prominent in the computational science community for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR) experiments (X et al., 2020). |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Synthesising sources: contrasting evidence or ideas | A broadly similar point has also recently been made by Johnson (2019), who … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Synthesising sources: contrasting evidence or ideas".
Example Sentence: "A broadly similar point has also recently been made by Johnson (2019), who …". [/INST] | Sentence: "Despite the availability of various software tools for EPR spectral simulation and analysis, EasySpin offers unique features and functionalities that set it apart, such as its extensive library of spin Hamiltonian functions and its advanced fitting algorithms."
Query: "What makes EasySpin a distinctive software package for EPR spectral simulation and analysis compared to other available tools?" | Despite the availability of various software tools for EPR spectral simulation and analysis, EasySpin offers unique features and functionalities that set it apart, such as its extensive library of spin Hamiltonian functions and its advanced fitting algorithms. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Introducing Work | Summarising the literature review | There remain several aspects of X about which relatively little is known. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Summarising the literature review".
Example Sentence: "There remain several aspects of X about which relatively little is known.". [/INST] | Sentence: "In the field of computational science, particularly in Electron Paramagnetic Resonance (EPR) spectroscopy, EasySpin offers a comprehensive solution for spectral simulation and analysis."
Query: "What are the key features of EasySpin software in the context of EPR spectral simulation and analysis in computational science?" | In the field of computational science, particularly in Electron Paramagnetic Resonance (EPR) spectroscopy, EasySpin offers a comprehensive solution for spectral simulation and analysis. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Describing Methods | Indicating the use of an established method | Smith (2006) points out that there is a role for both qualitative and quantitative approaches in … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Indicating the use of an established method".
Example Sentence: "Smith (2006) points out that there is a role for both qualitative and quantitative approaches in …". [/INST] | Sentence: "EasySpin employs the X-band and Q-band models for the simulation of EPR spectra, which are widely used methods in the field of EPR spectroscopy."
Query: "What methods does EasySpin software use for simulating EPR spectra?" | EasySpin employs the X-band and Q-band models for the simulation of EPR spectra, which are widely used methods in the field of EPR spectroscopy. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Describing Methods | Indicating criteria for selection or inclusion in the study | The literature was searched using electronic databases covering the period 2000–2008. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Indicating criteria for selection or inclusion in the study".
Example Sentence: "The literature was searched using electronic databases covering the period 2000–2008.". [/INST] | Sentence: "The EasySpin software package is applicable to various types of EPR spectra, including X-band, Q-band, and ESEEM, making it a suitable choice for researchers in the field of computational science working on EPR spectroscopy data analysis."
Query: "Which types of EPR spectra can be analyzed using the EasySpin software package?" | The EasySpin software package is applicable to various types of EPR spectra, including X-band, Q-band, and ESEEM, making it a suitable choice for researchers in the field of computational science working on EPR spectroscopy data analysis. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Describing Methods | Describing the process: infinitive of purpose | In order to investigate the effects of … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Describing the process: infinitive of purpose".
Example Sentence: "In order to investigate the effects of …". [/INST] | Sentence: "Users can simulate and analyze various EPR (Electron Paramagnetic Resonance) spectra using EasySpin's built-in functions and algorithms, enabling comprehensive spectral analysis in the field of computational science."
Query: "How can EasySpin be used for extensive EPR spectral simulation and analysis in computational science?" | Users can simulate and analyze various EPR (Electron Paramagnetic Resonance) spectra using EasySpin's built-in functions and algorithms, enabling comprehensive spectral analysis in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Reporting Results | Referring back to the research aims or procedures | The responses relating to X were subjective and were therefore susceptible to recall bias. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Referring back to the research aims or procedures".
Example Sentence: "The responses relating to X were subjective and were therefore susceptible to recall bias.". [/INST] | Sentence: "EasySpin software was employed for the simulation and analysis of EPR spectra, allowing for the investigation of spin dynamics in various systems."
Query: "How is EasySpin software utilized for the simulation and analysis of EPR spectra in the field of computational science?" | EasySpin software was employed for the simulation and analysis of EPR spectra, allowing for the investigation of spin dynamics in various systems. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Reporting Results | Stating a negative result | There is a moderate correlation (r2 = 0.60, significant at less than 1% probability) between … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Stating a negative result".
Example Sentence: "There is a moderate correlation (r2 = 0.60, significant at less than 1% probability) between …". [/INST] | Sentence: "Despite the availability of several software packages for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR), EasySpin is the only one that provides a comprehensive solution for handling complex experimental designs and large datasets."
Query: "What software packages, besides EasySpin, lack comprehensive solutions for handling complex experimental designs and large datasets in EPR spectral simulation and analysis?" | Despite the availability of several software packages for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR), EasySpin is the only one that provides a comprehensive solution for handling complex experimental designs and large datasets. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Reporting Results | Surveys and interviews: Reporting themes | Of the 148 patients who completed the questionnaire, just over half indicated that ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Surveys and interviews: Reporting themes".
Example Sentence: "Of the 148 patients who completed the questionnaire, just over half indicated that ...". [/INST] | Sentence: "EasySpin's user-friendly interface and extensive library of simulation models have been praised by EPR researchers, making it a popular choice for spectral simulation and analysis."
Query: "What are the key features of EasySpin that have made it a preferred choice for EPR researchers in spectral simulation and analysis?" | EasySpin's user-friendly interface and extensive library of simulation models have been praised by EPR researchers, making it a popular choice for spectral simulation and analysis. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Discussing Findings | Providing background information: reference to the purpose of the study | In reviewing the literature, no data was found on the association between X and Y. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Providing background information: reference to the purpose of the study".
Example Sentence: "In reviewing the literature, no data was found on the association between X and Y.". [/INST] | Sentence: "EasySpin is a software package specifically designed for the simulation and analysis of Electron Paramagnetic Resonance (EPR) spectra in the field of computational science."
Query: "What is the main function of EasySpin software in the context of computational science?" | EasySpin is a software package specifically designed for the simulation and analysis of Electron Paramagnetic Resonance (EPR) spectra in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Discussing Findings | Comparing the result: supporting previous findings | The analysis of the effects of X on Y has, perhaps unsurprisingly, shown that … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Comparing the result: supporting previous findings".
Example Sentence: "The analysis of the effects of X on Y has, perhaps unsurprisingly, shown that …". [/INST] | Sentence: "The spectral simulations performed using EasySpin agree well with previously reported EPR data, providing strong support for the assigned spin system."
Query: "How does the spectral simulation results from EasySpin compare with previously reported EPR data for assigned spin systems in computational science?" | The spectral simulations performed using EasySpin agree well with previously reported EPR data, providing strong support for the assigned spin system. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Discussing Findings | Suggesting general hypotheses | Unfortunately, these findings are rather difficult to interpret because … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Suggesting general hypotheses".
Example Sentence: "Unfortunately, these findings are rather difficult to interpret because …". [/INST] | Sentence: "The implementation of EasySpin's spectral simulation and analysis tools allows for the exploration of various spin system models, suggesting hypotheses regarding the underlying magnetic interactions in EPR spectra."
Query: "What magnetic interactions could be hypothesized based on the results of EasySpin's spectral simulation and analysis in EPR spectra?" | The implementation of EasySpin's spectral simulation and analysis tools allows for the exploration of various spin system models, suggesting hypotheses regarding the underlying magnetic interactions in EPR spectra. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Writing Conclusions | Suggesting implications for what is already known | One of the more significant findings to emerge from this study is that ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Suggesting implications for what is already known".
Example Sentence: "One of the more significant findings to emerge from this study is that ...". [/INST] | Sentence: "The implementation of EasySpin in the field of computational science for EPR spectral simulation and analysis offers significant improvements and expansions to existing methods, suggesting implications for the interpretation and understanding of experimental data."
Query: "What are the implications of using EasySpin software in computational science for the interpretation and understanding of EPR spectral data?" | The implementation of EasySpin in the field of computational science for EPR spectral simulation and analysis offers significant improvements and expansions to existing methods, suggesting implications for the interpretation and understanding of experimental data. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | EasySpin, a comprehensive software package for spectral simulation and analysis in EPR | [
{
"display_name": "Electron paramagnetic resonance",
"id": "https://openalex.org/C187961010",
"level": 2,
"score": 0.7804446,
"wikidata": "https://www.wikidata.org/wiki/Q260463"
},
{
"display_name": "MATLAB",
"id": "https://openalex.org/C2780365114",
"level": 2,
"score": 0.73948944,
"wikidata": "https://www.wikidata.org/wiki/Q169478"
},
{
"display_name": "Computation",
"id": "https://openalex.org/C45374587",
"level": 2,
"score": 0.658752,
"wikidata": "https://www.wikidata.org/wiki/Q12525525"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.64841115,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Software package",
"id": "https://openalex.org/C3020440742",
"level": 3,
"score": 0.6419922,
"wikidata": "https://www.wikidata.org/wiki/Q1176855"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.64154387,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Toolbox",
"id": "https://openalex.org/C2777655017",
"level": 2,
"score": 0.6370057,
"wikidata": "https://www.wikidata.org/wiki/Q1501161"
},
{
"display_name": "Spins",
"id": "https://openalex.org/C2778870898",
"level": 2,
"score": 0.6229388,
"wikidata": "https://www.wikidata.org/wiki/Q7577658"
},
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.58689445,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Scope (computer science)",
"id": "https://openalex.org/C2778012447",
"level": 2,
"score": 0.5216884,
"wikidata": "https://www.wikidata.org/wiki/Q1034415"
},
{
"display_name": "Spin (aerodynamics)",
"id": "https://openalex.org/C42704618",
"level": 2,
"score": 0.4770162,
"wikidata": "https://www.wikidata.org/wiki/Q910917"
},
{
"display_name": "Computational physics",
"id": "https://openalex.org/C30475298",
"level": 1,
"score": 0.42408493,
"wikidata": "https://www.wikidata.org/wiki/Q909554"
},
{
"display_name": "Physics",
"id": "https://openalex.org/C121332964",
"level": 0,
"score": 0.32226247,
"wikidata": "https://www.wikidata.org/wiki/Q413"
}
] | Writing Conclusions | Acknowledging limitation(s) whilst stating a finding or contribution | With a small sample size, caution must be applied, as the findings might not be transferable to ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "EasySpin, a comprehensive software package for spectral simulation and analysis in EPR"
Function: "Acknowledging limitation(s) whilst stating a finding or contribution".
Example Sentence: "With a small sample size, caution must be applied, as the findings might not be transferable to ...". [/INST] | {"Sentence": "Although EasySpin provides extensive capabilities for spectral simulation and analysis in Electron Paramagnetic Resonance (EPR), its applicability is limited to isotropic systems, and an extension to anisotropic systems is an ongoing research effort.",
"Query": "What is the current limitation of EasySpin software in handling anisotropic systems in Electron Paramagnetic Resonance (EPR) spectral simulation and analysis?"} | Sentence |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Establishing the importance of the topic for the world or society | X is widespread in … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Establishing the importance of the topic for the world or society".
Example Sentence: "X is widespread in …". [/INST] | Sentence: "NWChem's open-source nature and scalability make it an essential tool for the global scientific community in the field of computational chemistry and materials science, enabling large-scale molecular simulations that contribute to advancements in various industries such as pharmaceuticals, energy, and materials science."
Query: "What is the significance of open-source and scalable molecular simulation tools like NWChem in advancing industries such as pharmaceuticals, energy, and materials | NWChem's open-source nature and scalability make it an essential tool for the global scientific community in the field of computational chemistry and materials science, enabling large-scale molecular simulations that contribute to advancements in various industries such as pharmaceuticals, energy, and materials science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Noting the lack of or paucity of previous research | No previous study has investigated X. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Noting the lack of or paucity of previous research".
Example Sentence: "No previous study has investigated X.". [/INST] | Sentence: "Despite the widespread use of computational tools for molecular simulations, there exists a lack of open-source solutions capable of handling large-scale problems, which this paper aims to address with the introduction of NWChem."
Query: "What open-source computational solutions exist for large-scale molecular simulations, and how does NWChem differ in addressing this need?" | Despite the widespread use of computational tools for molecular simulations, there exists a lack of open-source solutions capable of handling large-scale problems, which this paper aims to address with the introduction of NWChem. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Stating the focus, aim, or argument of a short paper | It is now well established that … However, the influence of X on Y has remained unclear. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Stating the focus, aim, or argument of a short paper".
Example Sentence: "It is now well established that … However, the influence of X on Y has remained unclear.". [/INST] | Sentence: "NWChem provides a comprehensive and scalable solution for large scale molecular simulations in the field of computational science."
Query: "What are the key features of NWChem that make it a comprehensive and scalable solution for large scale molecular simulations in computational science?" | NWChem provides a comprehensive and scalable solution for large scale molecular simulations in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Describing the research design and the methods used | In particular, this dissertation will examine six main research questions: … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Describing the research design and the methods used".
Example Sentence: "In particular, this dissertation will examine six main research questions: …". [/INST] | {'Sentence': "NWChem is an open-source software package for large-scale molecular simulations, providing advanced quantum chemistry methods and scaling to thousands of cores.",
'Query': "What advanced quantum chemistry methods does the open-source software package NWChem provide for large-scale molecular simulations?"} | NWChem is an open-source software package for large-scale molecular simulations, providing advanced quantum chemistry methods and scaling to thousands of cores. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Outlining the structure of a short paper | Due to practical constraints, this paper cannot provide a comprehensive review of... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Outlining the structure of a short paper".
Example Sentence: "Due to practical constraints, this paper cannot provide a comprehensive review of...". [/INST] | Sentence: "NWChem is an open-source computational chemistry software package that offers a range of quantum mechanical methods for large-scale molecular simulations, making it a valuable tool in the field of computational science."
Query: "What are the key features and capabilities of the open-source software package NWChem for large-scale molecular simulations in the field of computational science?" | NWChem is an open-source computational chemistry software package that offers a range of quantum mechanical methods for large-scale molecular simulations, making it a valuable tool in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Previous research: area investigated as the sentence object | Around the early 1960s, small-scale research and case studies began to emerge linking the use of … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Previous research: area investigated as the sentence object".
Example Sentence: "Around the early 1960s, small-scale research and case studies began to emerge linking the use of …". [/INST] | Sentence: "Prior to NWChem's development, computational chemistry research focused on smaller molecular systems using proprietary software."
Query: "What was the focus of computational chemistry research before the introduction of NWChem?" | Prior to NWChem's development, computational chemistry research focused on smaller molecular systems using proprietary software. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Previous research: highlighting negative outcomes | Previous studies have failed to show any significant differences in … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Previous research: highlighting negative outcomes".
Example Sentence: "Previous studies have failed to show any significant differences in …". [/INST] | Sentence: "Despite the advances in computational methods and software tools, previous studies have reported challenges in achieving accurate and scalable results for large-scale molecular simulations, leading to the need for a more comprehensive and efficient solution."
Query: "What have been the reported challenges in achieving accurate and scalable results for large-scale molecular simulations in previous studies?" | Despite the advances in computational methods and software tools, previous studies have reported challenges in achieving accurate and scalable results for large-scale molecular simulations, leading to the need for a more comprehensive and efficient solution. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Describing what other writers do in their published work | Smith et al., in their book XXXXX (2006), give some reliable methods for calculating … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Describing what other writers do in their published work".
Example Sentence: "Smith et al., in their book XXXXX (2006), give some reliable methods for calculating …". [/INST] | {'Sentence': "The NWChem software package, developed by the NWChem Development Team, offers a range of advanced computational methods for large scale molecular simulations in the field of computational science.",
'Query': "What computational methods does the NWChem software offer for large scale molecular simulations?"} | The NWChem software package, developed by the NWChem Development Team, offers a range of advanced computational methods for large scale molecular simulations in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Introducing Work | Referring to secondary sources | Smith (1973, cited in Jones, 2010) points out that … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Introducing Work section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Referring to secondary sources".
Example Sentence: "Smith (1973, cited in Jones, 2010) points out that …". [/INST] | {'Sentence': "NWChem, as reported by Hutter et al. (2012), is a widely-used open-source quantum chemistry package in the field of computational science.",
'Query': "What sources report on the widespread usage of NWChem in computational science?"} | NWChem, as reported by Hutter et al. (2012), is a widely-used open-source quantum chemistry package in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Describing Methods | Indicating the methodology for the current research | Two of the most common methods for estimating X are the use of Y and the measurement of Z. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Indicating the methodology for the current research".
Example Sentence: "Two of the most common methods for estimating X are the use of Y and the measurement of Z.". [/INST] | Sentence: "NWChem employs density functional theory (DFT) and density functional tight binding (DFTB) methods for large scale molecular simulations, providing accurate results through efficient computational means."
Query: "What computational methods does NWChem use for large scale molecular simulations?" | NWChem employs density functional theory (DFT) and density functional tight binding (DFTB) methods for large scale molecular simulations, providing accurate results through efficient computational means. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Describing Methods | Explaining the provenance of the participants | There are certain problems with the use of focus groups. One of these is that there is less ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Explaining the provenance of the participants".
Example Sentence: "There are certain problems with the use of focus groups. One of these is that there is less ...". [/INST] | Sentence: "NWChem is developed and maintained by the NWChem Development Team at the Environmental Molecular Sciences Laboratory, a Department of Energy national scientific user facility located at Pacific Northwest National Laboratory."
Query: "Who is responsible for the development and maintenance of NWChem, a computational chemistry software?" | NWChem is developed and maintained by the NWChem Development Team at the Environmental Molecular Sciences Laboratory, a Department of Energy national scientific user facility located at Pacific Northwest National Laboratory. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Describing Methods | Describing the process: sequence words | Prior to commencing the study, ethical clearance was sought from… | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Describing the process: sequence words".
Example Sentence: "Prior to commencing the study, ethical clearance was sought from…". [/INST] | Sentence: "NWChem employs a divide-and-conquer strategy to efficiently distribute computational tasks across multiple processors or nodes, enabling large scale molecular simulations."
Query: "How does NWChem implement parallel processing for large scale molecular simulations?" | NWChem employs a divide-and-conquer strategy to efficiently distribute computational tasks across multiple processors or nodes, enabling large scale molecular simulations. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Describing Methods | Describing questionnaire design | For the estimation of protein concentration, 100 µL of protein sample was mixed with ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Describing Methods section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Describing questionnaire design".
Example Sentence: "For the estimation of protein concentration, 100 µL of protein sample was mixed with ...". [/INST] | Sentence: "NWChem employs a parallelized density functional theory (DFT) methodology for large-scale molecular simulations, utilizing a divide-and-conquer strategy to distribute computational tasks across multiple processors."
Query: "How does NWChem implement parallelized density functional theory (DFT) for large-scale molecular simulations?" | NWChem employs a parallelized density functional theory (DFT) methodology for large-scale molecular simulations, utilizing a divide-and-conquer strategy to distribute computational tasks across multiple processors. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Reporting Results | Referring to data in a table or chart | Figure 2 presents the median and range of scores for each group. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Referring to data in a table or chart".
Example Sentence: "Figure 2 presents the median and range of scores for each group.". [/INST] | Sentence: "Table 1 lists the computational times and scaling efficiencies for simulating large molecular systems using NWChem on various hardware platforms."
Query: "What are the computational times and scaling efficiencies for simulating large molecular systems using NWChem on different hardware platforms?" | Table 1 lists the computational times and scaling efficiencies for simulating large molecular systems using NWChem on various hardware platforms. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Reporting Results | Highlighting interesting or surprising results | When X cells were stimulated with Y, no significant difference in Z was detected. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Highlighting interesting or surprising results".
Example Sentence: "When X cells were stimulated with Y, no significant difference in Z was detected.". [/INST] | Sentence: "NWChem was able to accurately simulate the behavior of a large biomolecular system with over 100,000 atoms, providing insights into the system's dynamics and structural properties."
Query: "What are the specific findings of the NWChem study on large biomolecular systems with over 100,000 atoms?" | NWChem was able to accurately simulate the behavior of a large biomolecular system with over 100,000 atoms, providing insights into the system's dynamics and structural properties. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Reporting Results | Surveys and interviews: Reporting participants’ views | One individual stated that ‘...’ And another commented ‘...’ | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Reporting Results section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Surveys and interviews: Reporting participants’ views".
Example Sentence: "One individual stated that ‘...’ And another commented ‘...’". [/INST] | Sentence: "According to the survey results, NWChem was identified as a preferred choice for large-scale molecular simulations by 75% of the participants in the computational science community."
Query: "What percentage of computational scientists prefer NWChem for large-scale molecular simulations?" | According to the survey results, NWChem was identified as a preferred choice for large-scale molecular simulations by 75% of the participants in the computational science community. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Discussing Findings | Pointing out interesting or important findings | The most obvious finding to emerge from the analysis is that ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Pointing out interesting or important findings".
Example Sentence: "The most obvious finding to emerge from the analysis is that ...". [/INST] | Sentence: "NWChem's performance scalability was demonstrated to effectively handle large molecular systems, making it a valuable tool for computational chemistry research in the field of computational science."
Query: "What are the key scalability features of NWChem that enable it to handle large molecular systems in computational chemistry?" | NWChem's performance scalability was demonstrated to effectively handle large molecular systems, making it a valuable tool for computational chemistry research in the field of computational science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Discussing Findings | Offering an explanation for the findings | Although, these results differ from some published studies (Smith, 2007; Jones, 2015), they are consistent with those of … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Offering an explanation for the findings".
Example Sentence: "Although, these results differ from some published studies (Smith, 2007; Jones, 2015), they are consistent with those of …". [/INST] | Sentence: "NWChem's scalability enables the simulation of large molecular systems, allowing for a more comprehensive understanding of complex chemical processes compared to previously used methods."
Query: "How does the scalability of NWChem contribute to a more comprehensive understanding of complex chemical processes compared to other molecular simulation methods?" | NWChem's scalability enables the simulation of large molecular systems, allowing for a more comprehensive understanding of complex chemical processes compared to previously used methods. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Discussing Findings | Suggestions for future work | This combination of findings provides some support for the conceptual premise that ... | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Discussing Findings section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Suggestions for future work".
Example Sentence: "This combination of findings provides some support for the conceptual premise that ...". [/INST] | Sentence: "Further investigations are required to explore the applicability of NWChem in simulating larger and more complex systems, as well as its integration with other computational tools for enhanced functionality."
Query: "What are potential future directions for expanding the capabilities of NWChem in large scale molecular simulations?" | Further investigations are required to explore the applicability of NWChem in simulating larger and more complex systems, as well as its integration with other computational tools for enhanced functionality. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Writing Conclusions | Commenting on the strengths of the current study | These findings contribute in several ways to our understanding of X and provide a basis for … | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Commenting on the strengths of the current study".
Example Sentence: "These findings contribute in several ways to our understanding of X and provide a basis for …". [/INST] | Sentence: "NWChem's ability to handle large-scale molecular simulations with high accuracy makes it a valuable tool in the field of computational chemistry and materials science."
Query: "What are the key strengths of NWChem for large-scale molecular simulations in the context of computational science?" | NWChem's ability to handle large-scale molecular simulations with high accuracy makes it a valuable tool in the field of computational chemistry and materials science. |
C459310 | Computational science | field concerned with constructing mathematical models and quantitative analysis techniques and using computers to analyze and solve scientific problems | NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations | [
{
"display_name": "Computer science",
"id": "https://openalex.org/C41008148",
"level": 0,
"score": 0.7618063,
"wikidata": "https://www.wikidata.org/wiki/Q21198"
},
{
"display_name": "Fortran",
"id": "https://openalex.org/C2778241615",
"level": 2,
"score": 0.7142333,
"wikidata": "https://www.wikidata.org/wiki/Q83303"
},
{
"display_name": "Scalability",
"id": "https://openalex.org/C48044578",
"level": 2,
"score": 0.6163677,
"wikidata": "https://www.wikidata.org/wiki/Q727490"
},
{
"display_name": "Computational science",
"id": "https://openalex.org/C459310",
"level": 1,
"score": 0.6043809,
"wikidata": "https://www.wikidata.org/wiki/Q117801"
},
{
"display_name": "Python (programming language)",
"id": "https://openalex.org/C519991488",
"level": 2,
"score": 0.5628125,
"wikidata": "https://www.wikidata.org/wiki/Q28865"
},
{
"display_name": "Workstation",
"id": "https://openalex.org/C67953723",
"level": 2,
"score": 0.51667714,
"wikidata": "https://www.wikidata.org/wiki/Q192525"
},
{
"display_name": "Byte",
"id": "https://openalex.org/C43364308",
"level": 2,
"score": 0.50005126,
"wikidata": "https://www.wikidata.org/wiki/Q8799"
},
{
"display_name": "Identifier",
"id": "https://openalex.org/C154504017",
"level": 2,
"score": 0.48365864,
"wikidata": "https://www.wikidata.org/wiki/Q853614"
},
{
"display_name": "Source code",
"id": "https://openalex.org/C43126263",
"level": 2,
"score": 0.46870324,
"wikidata": "https://www.wikidata.org/wiki/Q128751"
},
{
"display_name": "Parallel computing",
"id": "https://openalex.org/C173608175",
"level": 1,
"score": 0.4628052,
"wikidata": "https://www.wikidata.org/wiki/Q232661"
},
{
"display_name": "Supercomputer",
"id": "https://openalex.org/C83283714",
"level": 2,
"score": 0.45736465,
"wikidata": "https://www.wikidata.org/wiki/Q121117"
},
{
"display_name": "Porting",
"id": "https://openalex.org/C106251023",
"level": 3,
"score": 0.4405868,
"wikidata": "https://www.wikidata.org/wiki/Q851989"
},
{
"display_name": "Software",
"id": "https://openalex.org/C2777904410",
"level": 2,
"score": 0.42291284,
"wikidata": "https://www.wikidata.org/wiki/Q7397"
},
{
"display_name": "Xeon Phi",
"id": "https://openalex.org/C96972482",
"level": 2,
"score": 0.42223054,
"wikidata": "https://www.wikidata.org/wiki/Q1049168"
},
{
"display_name": "Modular design",
"id": "https://openalex.org/C101468663",
"level": 2,
"score": 0.41905,
"wikidata": "https://www.wikidata.org/wiki/Q1620158"
},
{
"display_name": "Programming language",
"id": "https://openalex.org/C199360897",
"level": 1,
"score": 0.31082758,
"wikidata": "https://www.wikidata.org/wiki/Q9143"
}
] | Writing Conclusions | Implications and/or recommendations for practice or policy | More information on X would help us to establish a greater degree of accuracy on this matter. | [INST] Please produce a sentence from the paper. The sentence should not mention the title of the paper, rather it be extracted from the Writing Conclusions section of the paper.
Please provide one singular full sentence from the paper that serves the function provided, using the example as guidance. Be specific, using relevant terminology from the paper.
Refrain from vague or generic statements. Finally produce a search query in the form of a question targeted towards the knowledge contained therein.
You must output json with the structure of {'Sentence': sentence, 'Query': query}.
Field: "Computational science".
Paper: "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations"
Function: "Implications and/or recommendations for practice or policy".
Example Sentence: "More information on X would help us to establish a greater degree of accuracy on this matter.". [/INST] | Sentence: "The open-source nature of NWChem allows for greater collaboration and accessibility in the field of computational chemistry, enabling larger-scale molecular simulations and facilitating advancements in drug discovery and material design."
Query: "What are the benefits of using open-source software like NWChem for large-scale molecular simulations in the field of computational chemistry?" | The open-source nature of NWChem allows for greater collaboration and accessibility in the field of computational chemistry, enabling larger-scale molecular simulations and facilitating advancements in drug discovery and material design. |