README.md

metadata

license: other
extra_gated_prompt: >-
  ### OMat24 License Last Updated: October 23, 2024

  “Acceptable Use Policy” means the FAIR Acceptable Use Policy, applicable to
  Research Materials, that is incorporated into this Agreement.

  “Agreement” means the terms and conditions for use, reproduction, distribution
  and modification of the Research Materials set forth herein.


  “Documentation” means the specifications, manuals and documentation
  accompanying  Research Materials distributed by Meta.


  “Licensee” or “you” means you, or your employer or any other person or entity
  (if you are entering into this Agreement on such person or entity’s behalf),
  of the age required under applicable laws, rules or regulations to provide
  legal consent and that has legal authority to bind your employer or such other
  person or entity if you are entering in this Agreement on their behalf.


  “Meta” or “we” means Meta Platforms Ireland Limited (if you are located in or,
  if you are an entity, your principal place of business is in the EEA or
  Switzerland) and Meta Platforms, Inc. (if you are located outside of the EEA
  or Switzerland).


  “Research Materials” means, collectively, Documentation and the models,
  software and algorithms, including machine-learning model code, trained model
  weights, inference-enabling code, training-enabling code, fine-tuning enabling
  code, demonstration materials and other elements of the foregoing distributed
  by Meta and made available under this Agreement.

  By clicking “I Accept” below or by using or distributing any portion or
  element of the Research Materials, you agree to be bound by this Agreement.


  1. License Rights and Redistribution.


  a. Grant of Rights. You are granted a non-exclusive, worldwide,
  non-transferable and royalty-free limited license under Meta’s intellectual
  property or other rights owned by Meta embodied in the Research Materials to
  use, reproduce, distribute, copy, create derivative works of, and make
  modifications to the Research Materials.  
   
  b. Redistribution and Use.  


  i. Distribution of Research Materials, and any derivative works thereof, are
  subject to the terms of this Agreement. If you distribute or make the Research
  Materials, or any derivative works thereof, available to a third party, you
  may only do so under the terms of this Agreement. You shall also provide a
  copy of this Agreement to such third party.


  ii.  If you submit for publication the results of research you perform on,
  using, or otherwise in connection with Research Materials, you must
  acknowledge the use of Research Materials in your publication.


  iii. Your use of the Research Materials must comply with applicable laws and
  regulations (including Trade Control Laws) and adhere to the FAIR Acceptable
  Use Policy, which is hereby incorporated by reference into this Agreement. 2.
  User Support. Your Use of the Research Materials is done at your own
  discretion; Meta does not process any information nor provide any service in
  relation to such use.  Meta is under no obligation to provide any support
  services for the Research Materials. Any support provided is “as is”, “with
  all faults”, and without warranty of any kind.


  3. Disclaimer of Warranty. UNLESS REQUIRED BY APPLICABLE LAW, THE RESEARCH
  MATERIALS AND ANY OUTPUT AND RESULTS THEREFROM ARE PROVIDED ON AN “AS IS”
  BASIS, WITHOUT WARRANTIES OF ANY KIND, AND META DISCLAIMS ALL WARRANTIES OF
  ANY KIND, BOTH EXPRESS AND IMPLIED, INCLUDING, WITHOUT LIMITATION, ANY
  WARRANTIES OF TITLE, NON-INFRINGEMENT, MERCHANTABILITY, OR FITNESS FOR A
  PARTICULAR PURPOSE. YOU ARE SOLELY RESPONSIBLE FOR DETERMINING THE
  APPROPRIATENESS OF USING OR REDISTRIBUTING THE RESEARCH MATERIALS AND ASSUME
  ANY RISKS ASSOCIATED WITH YOUR USE OF THE RESEARCH MATERIALS AND ANY OUTPUT
  AND RESULTS.
   
  4. Limitation of Liability. IN NO EVENT WILL META OR ITS AFFILIATES BE LIABLE
  UNDER ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, TORT, NEGLIGENCE, PRODUCTS
  LIABILITY, OR OTHERWISE, ARISING OUT OF THIS AGREEMENT, FOR ANY LOST PROFITS
  OR ANY DIRECT OR INDIRECT, SPECIAL, CONSEQUENTIAL, INCIDENTAL, EXEMPLARY OR
  PUNITIVE DAMAGES, EVEN IF META OR ITS AFFILIATES HAVE BEEN ADVISED OF THE
  POSSIBILITY OF ANY OF THE FOREGOING.
   
  5. Intellectual Property.


  a. Subject to Meta’s ownership of Research Materials and derivatives made by
  or for Meta, with respect to any derivative works and modifications of the
  Research Materials that are made by you, as between you and Meta, you are and
  will be the owner of such derivative works and modifications.
   
  b. If you institute litigation or other proceedings against Meta or any entity
  (including a cross-claim or counterclaim in a lawsuit) alleging that the
  Research Materials, outputs or results, or any portion of any of the
  foregoing, constitutes infringement of intellectual property or other rights
  owned or licensable by you, then any licenses granted to you under this
  Agreement shall terminate as of the date such litigation or claim is filed or
  instituted. You will indemnify and hold harmless Meta from and against any
  claim by any third party arising out of or related to your use or distribution
  of the Research Materials.
   
  6. Term and Termination. The term of this Agreement will commence upon your
  acceptance of this Agreement or access to the Research Materials and will
  continue in full force and effect until terminated in accordance with the
  terms and conditions herein. Meta may terminate this Agreement if you are in
  breach of any term or condition of this Agreement. Upon termination of this
  Agreement, you shall delete and cease use of the Research Materials. Sections
  5, 6 and 9 shall survive the termination of this Agreement. 
   
  7. Governing Law and Jurisdiction. This Agreement will be governed and
  construed under the laws of the State of California without regard to choice
  of law principles, and the UN Convention on Contracts for the International
  Sale of Goods does not apply to this Agreement. The courts of California shall
  have exclusive jurisdiction of any dispute arising out of this Agreement. 


  8. Modifications and Amendments. Meta may modify this Agreement from time to
  time by posting a revised version at
  [https://huggingface.co/fairchem/OMAT24/blob/main/LICENSE]; provided that they
  are similar in spirit to the current version of the Agreement, but may differ
  in detail to address new problems or concerns. All such changes will be
  effective immediately. Your continued use of the Research Materials after any
  modification to this Agreement constitutes your agreement to such
  modification. Except as provided in this Agreement, no modification or
  addition to any provision of this Agreement will be binding unless it is in
  writing and signed by an authorized representative of both you and Meta.

  ### FAIR Acceptable Use Policy 

  The Fundamental AI Research (FAIR) team at Meta seeks to further understanding
  of new and existing research domains with the mission of advancing the
  state-of-the-art in artificial intelligence through open research for the
  benefit of all. 

  As part of this mission, Meta makes certain research materials available for
  research use. Meta is committed to promoting the safe and responsible use of
  such research materials.  

  Prohibited Uses

  You agree you will not use, or allow others to use, Research Materials to:

   Violate the law or others’ rights, including to:
  Engage in, promote, generate, contribute to, encourage, plan, incite, or
  further illegal or unlawful activity or content, such as: Violence or
  terrorism Exploitation or harm to children, including the solicitation,
  creation, acquisition, or dissemination of child exploitative content or
  failure to report Child Sexual Abuse Material Human trafficking, exploitation,
  and sexual violence The illegal distribution of information or materials to
  minors, including obscene materials, or failure to employ legally required
  age-gating in connection with such information or materials. Sexual
  solicitation Any other criminal activity

  Engage in, promote, incite, or facilitate the harassment, abuse, threatening,
  or bullying of individuals or groups of individuals

  Engage in, promote, incite, or facilitate discrimination or other unlawful or
  harmful conduct in the provision of employment, employment benefits, credit,
  housing, other economic benefits, or other essential goods and services

  Engage in the unauthorized or unlicensed practice of any profession including,
  but not limited to, financial, legal, medical/health, or related professional
  practices

  Collect, process, disclose, generate, or infer health, demographic, or other
  sensitive personal or private information about individuals without rights and
  consents required by applicable laws

  Engage in or facilitate any action or generate any content that infringes,
  misappropriates, or otherwise violates any third-party rights, including the
  outputs or results of any technology using FAIR research materials

  Create, generate, or facilitate the creation of malicious code, malware,
  computer viruses or do anything else that could disable, overburden, interfere
  with or impair the proper working, integrity, operation or appearance of a
  website or computer system

  2. Engage in, promote, incite, facilitate, or assist in the planning or
  development of activities that present a risk of death or bodily harm to
  individuals, including use of research artifacts related to the following:

  Military, warfare, nuclear industries or applications, espionage, use for
  materials or activities that are subject to the International Traffic Arms
  Regulations (ITAR) maintained by the United States Department of State

  Guns and illegal weapons (including weapon development)

  Illegal drugs and regulated/controlled substances

  Operation of critical infrastructure, transportation technologies, or heavy
  machinery

  Self-harm or harm to others, including suicide, cutting, and eating disorders

  Any content intended to incite or promote violence, abuse, or any infliction
  of bodily harm to an individual

  3. Intentionally deceive or mislead others, including use of FAIR Research
  Materials related to the following:

   Generating, promoting, or furthering fraud or the creation or promotion of disinformation

   Generating, promoting, or furthering defamatory content, including the creation of defamatory statements, images, or other content

  Generating, promoting, or further distributing spam

   Impersonating another individual without consent, authorization, or legal right

  Representing that outputs of FAIR research materials or outputs from
  technology using FAIR research materials o are human-generated

  Generating or facilitating false online engagement, including fake reviews and
  other means of fake online engagement

  4. Fail to appropriately disclose to end users any known dangers of your
  Research Materials.

  Please report any violation of this Policy or other problems that could lead
  to a violation of this Policy by submitting a report
  [here](https://docs.google.com/forms/d/e/1FAIpQLSeb11cryAopJ7LNrC4nxEUXrHY26hfkXQMf_uH-oFgA3WlYZQ/viewform).
extra_gated_fields:
  First Name: text
  Last Name: text
  Date of birth: date_picker
  Country: country
  Affiliation: text
  I accept the terms and conditions: checkbox
  geo: ip_location

Meta Open Materials 2024 (OMat24) Models

Meta's FAIR Chemistry team has released a collection of model checkpoints ranging in model sizes and training strategies.

Architecture

All models used the EquiformerV2 architecture, with the source code found on the fairchem repo.

Variations

Models can come in three different sizes - 31M (S), 86M (M), 153M (L). We explore EquiformerV2 (eqV2) with and without denoising augmentation objectives (DeNS).

Model checkpoints

Models trained on OMat, MPtrj, and sAlexandria (see paper for details) are provided below:

Name	Pre-train Data	Fine-tune Data	Checkpoint
eqV2-S	OMat	-	eqV2_31M_omat.pt
eqV2-M	OMat	-	eqV2_86M_omat.pt
eqV2-L	OMat	-	eqV2_153M_omat.pt
eqV2-S OMat MPtrj-sAlex	OMat	MPtrj+sAlex	eqV2_31M_omat_mp_salex.pt
eqV2-M OMat MPtrj-sAlex	OMat	MPtrj+sAlex	eqV2_86M_omat_mp_salex.pt

Matbench Discovery results for the above models ("non-compliant") are shown below:

model	eqV2-M OMat MP-sAlex	eqV2-S OMat-MP sAlex
F1	0.917	0.909
DAF	6.047	5.948
Precision	0.924	0.909
Recall	0.91	0.909
Accuracy	0.975	0.973
TPR	0.91	0.909
FPR	0.014	0.017
TNR	0.986	0.983
FNR	0.09	0.091
MAE	0.02	0.021
RMSE	0.072	0.072
R2	0.848	0.849

Models trained only on MPtrj can be found below:

Name	Checkpoint
eqV2-S	eqV2_31M_mp.pt
eqV2-S-DeNS	eqV2_dens_31M_mp.pt
eqV2-M-DeNS	eqV2_dens_86M_mp.pt
eqV2-L-DeNS	eqV2_dens_153M_mp.pt

model	eqV2-L-DeNS	eqV2-M-DeNS	eqV2-S-DeNS	eqV2-S
F1	0.823	0.818	0.815	0.77
DAF	5.184	5.109	5.042	4.64
Precision	0.792	0.781	0.771	0.709
Recall	0.856	0.858	0.864	0.841
Accuracy	0.944	0.942	0.941	0.926
TPR	0.856	0.858	0.864	0.841
FPR	0.041	0.044	0.047	0.063
TNR	0.959	0.956	0.953	0.937
FNR	0.144	0.142	0.136	0.159
MAE	0.035	0.035	0.036	0.042
RMSE	0.082	0.082	0.085	0.087
R2	0.802	0.803	0.788	0.778

How to use

Model checkpoints can be readily used in the fairchem repo using our custom ASE-calculator. Please refer to the fairchem documentation for installation instructions.

Note: If you want to run cell relaxations (using stress predictions), you need to use the omat24 branch. We will be merging this functionality into the main codebase in the coming weeks.

Using the provided checkpoints is as simple as:

from fairchem.core import OCPCalculator
from ase.optimize import FIRE # Import your optimizer of choice
from ase.filters import FrechetCellFilter  # to include cell relaxations
from ase.io import read


atoms = read("atoms.xyz") # Read in an atoms object or create your own structure
calc = OCPCalculator(checkpoint_path="eqV2_31M_omat_mp_salex.pt") # Path to downloaded checkpoint
atoms.calc = calc

dyn = FIRE(FrechetCellFilter(atoms))
dyn.run(fmax=0.05)

Additional utilities including trainers, evaluators, and dataloaders can be found in fairchem if additional training or fine-tuning is desired.

Support

If you run into any issues regarding feel free to post your questions or comments on any of the following platforms:

• HF Discussions
• Github Issues
• Discussion Board

License

Models are made accessible for commerical and non-commerical use under a permissive license found here.

Citation

If you use this work, please consider citing:

@misc{barroso_omat24,
      title={Open Materials 2024 (OMat24) Inorganic Materials Dataset and Models}, 
      author={Luis Barroso-Luque and Muhammed Shuaibi and Xiang Fu and Brandon M. Wood and Misko Dzamba and Meng Gao and Ammar Rizvi and C. Lawrence Zitnick and Zachary W. Ulissi},
      year={2024},
      eprint={2410.12771},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci},
      url={https://arxiv.org/abs/2410.12771}, 
}