<commit_before># ANI-1 dataset support repository
This repository contains the scripts needed to access the ANI-1 data set.

##### Original ANI-1 potential paper where this data set was first used.
<NAME>, <NAME>, <NAME>. *ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost.* Chemical Science, 2017, DOI: 10.1039/C6SC05720A 

### Required software
Python3.5 or better
Numpy
H5PY
<commit_msg>Update with data descriptor paper citation<commit_after># ANI-1 dataset support repository
This repository contains the scripts needed to access the ANI-1 data set.

##### If you use ANI-1 dataset please cite the following two papers: 

<NAME>, <NAME>, <NAME>. *ANI-1: An extensible neural network potential with DFT accuracy at force field computational cost.* Chemical Science, 2017, DOI: 10.1039/C6SC05720A 

<NAME>, <NAME>, <NAME>. *ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules.*  Scientific Data, 4, Article number: 170193, DOI: 10.1038/sdata.2017.193 https://www.nature.com/articles/sdata2017193

### Required software
Python3.5 or better
Numpy
H5PY

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