MACE - Machine Learning Force Fields


MACE is a machine learning software for predicting many-body atomic interactions and generating force fields. It utilizes higher order equivariant message passing for fast and accurate predictions.


  • Predicts many-body atomic interactions with high accuracy

  • Generates force fields for use in molecular dynamics simulations

  • Utilizes higher order equivariant message passing

  • Fast and efficient predictions

Getting Started


For detailed information on how to use MACE, please refer to the following documentation:


If you need help using MACE, please use GitHub Discussions or send an email to