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license: mit
MACE (Multiple Atomic Cluster Expansion) is a machine learning interatomic potential (MLIP) with higher order equivariant message passing. For more information about MACE formalism, please see authors' paper. If you use the pretrained models in this repository, please cite all the following:
- Batatia, Ilyes, et al. "MACE: Higher order equivariant message passing neural networks for fast and accurate force fields." Advances in Neural Information Processing Systems 35 (2022): 11423-11436.
- Riebesell, Janosh, et al. "Matbench Discovery--An evaluation framework for machine learning crystal stability prediction." arXiv preprint arXiv:2308.14920 (2023).