https://github.com/mir-group/nequip

NequIP is a code for building E(3)-equivariant interatomic potentials

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 04 May 2025

https://github.com/mir-group/allegro

Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials

atomistic-simulations computational-chemistry deep-learning drug-discovery force-fields interatomic-potentials machine-learning materials-science molecular-dynamics pytorch

Last synced: 16 May 2025

https://github.com/mir-group/flare

An open-source Python package for creating fast and accurate interatomic potentials.

kokkos

Last synced: 04 May 2025

https://github.com/mir-group/pair_nequip

Last synced: 04 May 2025

https://github.com/mir-group/CiderPress

A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework

Last synced: 05 Apr 2025