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OMol25 is available via HuggingFace globally, except in comprehensively
sanctioned jurisdictions, and in China, Russia, and Belarus.
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I acknowledge that the OMol25 dataset is provided under a Creative Commons Attribution 4 International License (CC-BY-4) and the models are licensed under the FAIR Chemistry License, subject to the Acceptable Use Policy (AUP): checkbox
geo: ip_location
The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
Dataset
LICENSE: The OMol25 dataset is provided under a CC-BY-4.0 license
Download links and instructions on how to access the data can be found here.
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 Github Issues.
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},
}