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license: mit |
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[MACE](https://github.com/ACEsuit/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](https://arxiv.org/abs/2206.07697). If you use the pretrained models in this repository, please cite all the following: |
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- 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. |
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- Riebesell, Janosh, et al. "Matbench Discovery--An evaluation framework for machine learning crystal stability prediction." arXiv preprint arXiv:2308.14920 (2023). |
