fairchem-data-omc 0.1.0

Code for generating OMC VASP inputs

OMC25 Dataset

The training and validation splits of the Open Molecular Crystals 2025 (OMC25) dataset are available for download from HuggingFace at https://huggingface.co/facebook/OMC25, under the CC BY 4.0 license, after applying for the repository access on HuggingFace.

The pretrained ML models are also accessible from HuggingFace: eSEN model at https://huggingface.co/facebook/OMC25 and UMA models at https://huggingface.co/facebook/UMA. We provide the pretrained models with a commercially permissive license (with some geographic and acceptable use restrictions).

Citing

We encourage users to cite this paper when using the OMC25 dataset or pretrained models for molecular crystals in their research.

@misc{gharakhanyan2025openmolecularcrystals2025omc25dataset,
      title={Open Molecular Crystals 2025 (OMC25) Dataset and Models},
      author={Vahe Gharakhanyan and Luis Barroso-Luque and Yi Yang and Muhammed Shuaibi and Kyle Michel and Daniel S. Levine and Misko Dzamba and Xiang Fu and Meng Gao and Xingyu Liu and Haoran Ni and Keian Noori and Brandon M. Wood and Matt Uyttendaele and Arman Boromand and C. Lawrence Zitnick and Noa Marom and Zachary W. Ulissi and Anuroop Sriram},
      year={2025},
      eprint={xxxx.xxxxx},
      archivePrefix={arXiv},
      primaryClass={physics.chem-ph},
      url={https://arxiv.org/abs/xxxx.xxxxx},
}

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