README.md

MACE-OFF models

This repository contains the MACE-OFF23 pre-traained transferable organic force fields.

To use the models please install the MACE code.

License

By Downloading the models you agree to the Academic Software License. This means you are free to use them for academic purpose, but not for commercial purposes. For details see here or LICENSE.md

Training data

The dataset used to train and evaluate the models is available here

References

If you use the models please cite

@misc{kovacs2023maceoff23,
      title={MACE-OFF23: Transferable Machine Learning Force Fields for Organic Molecules}, 
      author={Dávid Péter Kovács and J. Harry Moore and Nicholas J. Browning and Ilyes Batatia and Joshua T. Horton and Venkat Kapil and William C. Witt and Ioan-Bogdan Magdău and Daniel J. Cole and Gábor Csányi},
      year={2023},
      eprint={2312.15211},
      archivePrefix={arXiv},
}