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ACEsuit/mace

A neural network framework for computing machine learning interatomic potentials in computational chemistry and materials science.

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MACE provides fast and accurate machine learning force fields for molecular dynamics simulations using higher-order equivariant message passing neural networks. The project includes pretrained foundation models (MACE-MP, MACE-OFF, MACE-Polar) for materials science and organic chemistry applications, supports distributed training, CUDA acceleration with cuEquivariance, and integrates with ASE for simulation workflows. It is implemented in Python with PyTorch.

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