The Open Catalysts 2025 (OC25) Dataset, Evaluations, and Models

Dataset

LICENSE: The OC25 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: OC25 model checkpoints are provided under the FAIR Chemistry License

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. Make sure you have a Hugging Face account, and have applied for model access to this repository. You can use the following to save an authentication token:

huggingface-cli login

The model reference names in the table above can be used to set up the ASE-calculator. For example:

from fairchem.core import pretrained_mlip, FAIRChemCalculator
predictor = pretrained_mlip.get_predict_unit("esen-sm-conserving-all-oc25", device="cuda")
calc = FAIRChemCalculator(predictor)

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{oc25,
      title={The Open Catalyst 2025 (OC25) Dataset and Models for Solid-Liquid Interfaces},
     author={Sushree Jagriti Sahoo and Mikael Maraschin and Daniel S. Levine and Zachary Ulissi and C. Lawrence Zitnick and Joel B Varley and Joseph A. Gauthier and Nitish Govindarajan and Muhammed Shuaibi},
      year={2025},
      eprint={2509.17862},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci},
      url={https://arxiv.org/abs/2509.17862}, 
}