You need to agree to share your contact information to access this model
This repository is publicly accessible, but you have to accept the conditions to access its files and content.
Please be sure to provide your full legal name, date of birth, and full organization name with all corporate identifiers. Avoid the use of acronyms and special characters. Failure to follow these instructions may prevent you from accessing this model and others on Hugging Face. You will not have the ability to edit this form after submission, so please ensure all information is accurate.
The OMol25 dataset is provided under a CC-BY-4.0 License.
Models provided in this repo are provided under the following FAIR Chemistry License
FAIR Chemistry License v1 Last Updated: May 14, 2025
“Acceptable Use Policy” means the FAIR Chemistry Acceptable Use Policy that is incorporated into this Agreement.
“Agreement” means the terms and conditions for use, reproduction, distribution and modification of the Materials set forth herein.
“Documentation” means the specifications, manuals and documentation accompanying 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).
“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 Materials, you agree to be bound by this Agreement.
- 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 Materials to use, reproduce, distribute, copy, create derivative works of, and make modifications to the Materials.
b. Redistribution and Use.
i. Distribution of Materials, and any derivative works thereof, are subject to the terms of this Agreement. If you distribute or make the 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 Materials, you must acknowledge the use of Materials in your publication.
iii. Your use of the Materials must comply with applicable laws and regulations (including Trade Control Laws) and adhere to the FAIR Chemistry Acceptable Use Policy, which is hereby incorporated by reference into this Agreement. 2. User Support. Your use of the Materials is done at your own discretion; Meta does not process any information or provide any service in relation to such use. Meta is under no obligation to provide any support services for the Materials. Any support provided is “as is”, “with all faults”, and without warranty of any kind.
Disclaimer of Warranty. UNLESS REQUIRED BY APPLICABLE LAW, THE 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 Materials AND ASSUME ANY RISKS ASSOCIATED WITH YOUR USE OF THE Materials AND ANY OUTPUT AND RESULTS.
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.
Intellectual Property.
a. Subject to Meta’s ownership of Materials and derivatives made by or for Meta, with respect to any derivative works and modifications of the 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 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 Materials.
Term and Termination. The term of this Agreement will commence upon your acceptance of this Agreement or access to the 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 Materials. Sections 5, 6 and 9 shall survive the termination of this Agreement.
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.
Modifications and Amendments. Meta may modify this Agreement from time to time; 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 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 Chemistry 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. Meta is committed to promoting the safe and responsible use of such Materials.
Prohibited Uses
You agree you will not use, or allow others to use, 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 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 Materials 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 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 Materials or outputs from technology using FAIR Materials 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 Materials.
Please report any violation of this Policy or other problems that could lead to a violation of this Policy by emailing us at [email protected].
OMol25 is available via HuggingFace globally, except in comprehensively sanctioned jurisdictions, and in China, Russia, and Belarus.
Log in or Sign Up to review the conditions and access this model content.
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Dataset
LICENSE: The OMol25 dataset is provided under a CC-BY-4.0 license
OMol25 represents the largest high quality molecular DFT dataset spanning biomolecules, metal complexes, electrolytes, and community datasets. OMol25 was generated at the ω B97M-V/def2-TZVPD level of theory. For more details on the dataset, see arxiv.
Here we provide the OMol25 training and validation splits. Dataset files are written as ase-db LMDBDatabase
objects.
Splits | Size | Storage | Download |
---|---|---|---|
Train | |||
All | 101,666,280 | 456GB | train.tar.gz |
4M | 3,986,754 | 19GB | train_4M.tar.gz |
Neutral | 34,335,828 | 101GB | train_neutral.tar.gz |
Validation | |||
Val | 2,762,021 | 20GB | val.tar.gz |
Val-neutral | 27,697 | 119MB | val_neutral.tar.gz |
How to read the data
The OMol25 datasets can be accessed with the fairchem library. The package can be installed with:
pip install git+https://github.com/facebookresearch/fairchem.git@fairchem_core-2.0.0#subdirectory=packages/fairchem-core
Once installed, a dataset can be read as follows
from fairchem.core.datasets import AseDBDataset
dataset_path = "/path/to/omol/dir/train_4M"
dataset = AseDBDataset({"src": dataset_path})
# index the dataset to get a structure
atoms = dataset.get_atoms(0)
atomic_positions = atoms.positions
atomic_numbers = atoms.get_atomic_numbers()
Structures are stored as ASE Atoms objects. Each structure contains DFT total energy (eV) and force (eV/A) labels. Additionally, atoms.info
contains several other properties and metadata that may be important
for model development:
atoms.info:
source: omol/electrolytes/solvated_090624/benzothiadizaole_mol1129_solv7_0_1/step3/orca.tar.zst ## Unique internal identifier
reference_source: None ## Internal identifier
data_id: elytes ## Dataset domain
charge: 0 ## Total charge
spin: 1 ## Total spin
num_atoms: 84 ## Total number of atoms
num_electrons: 396 ## Total number of electrons
num_ecp_electrons: 0 ## Total number of effective core potential electrons
n_scf_steps: 16 ## Total number of self-consistent DFT steps
n_basis: 2177 ## Number of basis functions
unrestricted: False ## Restricted or unrestricted flag
nl_energy: 41.255288292679985 ## Dispersion energy (VV10)
integrated_densities: [197.99992624 197.99992624 395.99985248] ## Integral of the electron density, (alpha, beta, total)
homo_energy: [-8.86718388] ## HOMO energy (eV)
homo_lumo_gap: [8.31819417] ## HOMO-LUMO gap
s_squared: 0.0 ## S^2 reports on the total net magnetization (how many electrons are unpaired)
s_squared_dev: 0.0 ## Deviation of S^2 from ideal
warnings: [] ## List of DFT ORCA warning messages
mulliken_charges: [natoms x 1] ## Partial mulliken charges
lowdin_charges: [natoms x 1] ## Partial lowdin charges
nbo_charges: [natoms x 1] ## Partial nbo charges, if available
composition: B1Br1C27H36N2O16S1 ## Composition
#### if unrestrecited,
mulliken_spins: [natoms x 1] ## Partial mulliken spins
lowdin_spins: [natoms x 1] ## Partial lowdin spins
nbo_spins: [natoms x 1] ## Partial nbo spins, if available
Model checkpoints
LICENSE: OMol25 model checkpoints are provided under the FAIR Chemistry License
Baseline model checkpoints trained on the full OMol25 dataset are provided below.
Name | Split | Checkpoint |
eSEN-sm-direct | All | esen_sm_direct_all.pt |
eSEN-sm-conserving | All | esen_sm_conserving_all.pt |
eSEN-md-direct | All | esen_md_direct_all.pt |
eSEN-lg-direct | All | coming soon... |
How to use
Model checkpoints can be readily used in the fairchem
repo using our custom ASE-calculator.
You can find details about using the model, along with other utilities including tutorials and documentation in the official fairchem repo.
Support
If you run into any issues feel free to post your questions or comments on any of the following platforms:
Citation
If you use this work, please cite:
@misc{levine2025openmolecules2025omol25,
title={The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models},
author={Daniel S. Levine and Muhammed Shuaibi and Evan Walter Clark Spotte-Smith and Michael G. Taylor and Muhammad R. Hasyim and Kyle Michel and Ilyes Batatia and Gábor Csányi and Misko Dzamba and Peter Eastman and Nathan C. Frey and Xiang Fu and Vahe Gharakhanyan and Aditi S. Krishnapriyan and Joshua A. Rackers and Sanjeev Raja and Ammar Rizvi and Andrew S. Rosen and Zachary Ulissi and Santiago Vargas and C. Lawrence Zitnick and Samuel M. Blau and Brandon M. Wood},
year={2025},
eprint={2505.08762},
archivePrefix={arXiv},
primaryClass={physics.chem-ph},
url={https://arxiv.org/abs/2505.08762},
}