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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).
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[2023-08-14-mace-universal.model](https://huggingface.co/cyrusyc/mace-universal/blob/main/2023-08-14-mace-universal.model) was trained with MPTrj data, [Materials Project](https://materialsproject.org) relaxation trajectories compiled by [CHGNet](https://arxiv.org/abs/2302.14231) authors to cover 89 elements and 1.6M configurations. The checkpoint was used for materials stability prediction
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# Usage
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1. (optional) Install Pytorch, [ASE](https://wiki.fysik.dtu.dk/ase/) prerequisites for
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2. Install [MACE](https://github.com/ACEsuit/mace) through GitHub (not through pypi)
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```shell
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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).
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[2023-08-14-mace-universal.model](https://huggingface.co/cyrusyc/mace-universal/blob/main/2023-08-14-mace-universal.model) was trained with MPTrj data, [Materials Project](https://materialsproject.org) relaxation trajectories compiled by [CHGNet](https://arxiv.org/abs/2302.14231) authors to cover 89 elements and 1.6M configurations. The checkpoint was used for materials stability prediction on [Matbench Discovery](https://matbench-discovery.materialsproject.org/) and the associated [preprint](https://arXiv.org/abs/2308.14920).
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# Usage
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1. (optional) Install Pytorch, [ASE](https://wiki.fysik.dtu.dk/ase/) prerequisites for preferred version
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2. Install [MACE](https://github.com/ACEsuit/mace) through GitHub (not through pypi)
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```shell
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