uf3/uf3

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

Library for efficient training and application of Machine Learning Interatomic Potentials (MLIP)

Code for automated fitting of machine learned interatomic potentials.

AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field

Torch-native, batchable, atomistic simulations.

Atomic interaction potentials based on artificial neural networks

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