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Title: GitHub - ACEsuit/mace: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Open Graph Title: GitHub - ACEsuit/mace: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

X Title: GitHub - ACEsuit/mace: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

Description: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing. - ACEsuit/mace

Open Graph Description: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing. - ACEsuit/mace

X Description: MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing. - ACEsuit/mace

Mail addresses
ilyes.batatia@ens-paris-saclay.fr

Opengraph URL: https://github.com/ACEsuit/mace

X: @github

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MACEhttps://patch-diff.githubusercontent.com/ACEsuit/mace#mace
Table of contentshttps://patch-diff.githubusercontent.com/ACEsuit/mace#table-of-contents
About MACEhttps://patch-diff.githubusercontent.com/ACEsuit/mace#about-mace
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Traininghttps://patch-diff.githubusercontent.com/ACEsuit/mace#training
Evaluationhttps://patch-diff.githubusercontent.com/ACEsuit/mace#evaluation
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CUDA acceleration with cuEquivariancehttps://patch-diff.githubusercontent.com/ACEsuit/mace#cuda-acceleration-with-cuequivariance
Weights and Biases for experiment trackinghttps://patch-diff.githubusercontent.com/ACEsuit/mace#weights-and-biases-for-experiment-tracking
Pretrained Foundation Modelshttps://patch-diff.githubusercontent.com/ACEsuit/mace#pretrained-foundation-models
MACE-MP: Materials Project Force Fieldshttps://patch-diff.githubusercontent.com/ACEsuit/mace#mace-mp-materials-project-force-fields
Example usage in ASEhttps://patch-diff.githubusercontent.com/ACEsuit/mace#example-usage-in-ase
MACE-OFF: Transferable Organic Force Fieldshttps://patch-diff.githubusercontent.com/ACEsuit/mace#mace-off-transferable-organic-force-fields
Example usage in ASEhttps://patch-diff.githubusercontent.com/ACEsuit/mace#example-usage-in-ase-1
Finetuning foundation modelshttps://patch-diff.githubusercontent.com/ACEsuit/mace#finetuning-foundation-models
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MACE in JAXhttps://github.com/ACEsuit/mace-jax
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https://mace-docs.readthedocs.iohttps://mace-docs.readthedocs.io
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Colab tutorialhttps://colab.research.google.com/drive/1D6EtMUjQPey_GkuxUAbPgld6_9ibIa-V?authuser=1#scrollTo=Z10787RE1N8T
Introduction to MACE training and evaluationhttps://colab.research.google.com/drive/1ZrTuTvavXiCxTFyjBV4GqlARxgFwYAtX
Introduction to MACE active learning and fine-tuninghttps://colab.research.google.com/drive/1oCSVfMhWrqHTeHbKgUSQN9hTKxLzoNyb
MACE theory and code (advanced)https://colab.research.google.com/drive/1AlfjQETV_jZ0JQnV5M3FGwAM2SGCl2aU
https://patch-diff.githubusercontent.com/ACEsuit/mace#cuda-acceleration-with-cuequivariance
https://mace-docs.readthedocs.io/en/latest/guide/cuda_acceleration.htmlhttps://mace-docs.readthedocs.io/en/latest/guide/cuda_acceleration.html
https://patch-diff.githubusercontent.com/ACEsuit/mace#on-line-data-loading-for-large-datasets
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MACE-MP GitHub repositoryhttps://github.com/ACEsuit/mace-foundations/releases
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smallhttps://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0/2023-12-10-mace-128-L0_energy_epoch-249.model
mediumhttps://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0/2023-12-03-mace-128-L1_epoch-199.model
largehttps://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0/2024-01-07-mace-128-L2_epoch-199.model
mediumhttps://github.com/ACEsuit/mace-foundations/releases/download/mace_mp_0b3/mace-mp-0b3-medium.model
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medium-omat-0https://github.com/ACEsuit/mace-foundations/releases/download/mace_omat_0/mace-omat-0-medium.model
smallhttps://github.com/ACEsuit/mace-off/blob/main/mace_off23/MACE-OFF23_small.model
mediumhttps://github.com/ACEsuit/mace-off/blob/main/mace_off23/MACE-OFF23_medium.model
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mediumhttps://github.com/ACEsuit/mace-foundations/releases/download/mace_matpes_0/MACE-matpes-pbe-omat-ft.model
mediumhttps://github.com/ACEsuit/mace-foundations/releases/download/mace_matpes_0/MACE-matpes-r2scan-omat-ft.model
largehttps://github.com/ACEsuit/mace-foundations/releases/download/mace_omol_0/MACE-omol-0-extra-large-1024.model
More info.https://huggingface.co/mace-foundations/mace-mh-1
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https://patch-diff.githubusercontent.com/ACEsuit/mace#mace-mp-materials-project-force-fields
MPTrj datasethttps://figshare.com/articles/dataset/23713842
https://github.com/ACEsuit/mace-foundationshttps://github.com/ACEsuit/mace-foundations
our paperhttps://arxiv.org/abs/2401.00096
MP Documentationhttps://docs.materialsproject.org/methodology/materials-methodology/thermodynamic-stability/thermodynamic-stability/anion-and-gga-gga+u-mixing
MP2020Compatibility.yamlhttps://github.com/materialsproject/pymatgen/blob/master/pymatgen/entries/MP2020Compatibility.yaml
https://patch-diff.githubusercontent.com/ACEsuit/mace#example-usage-in-ase
https://patch-diff.githubusercontent.com/ACEsuit/mace#mace-off-transferable-organic-force-fields
ASL licensehttps://github.com/gabor1/ASL
https://github.com/ACEsuit/mace-offhttps://github.com/ACEsuit/mace-off
our paperhttps://arxiv.org/abs/2312.15211
https://patch-diff.githubusercontent.com/ACEsuit/mace#example-usage-in-ase-1
https://patch-diff.githubusercontent.com/ACEsuit/mace#finetuning-foundation-models
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v0.3.14 Latest Aug 5, 2025 https://patch-diff.githubusercontent.com/ACEsuit/mace/releases/tag/v0.3.14
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