stfc/janus-core

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

Torch-native, batchable, atomistic simulations.

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

SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.

UF3: a python library for generating ultra-fast interatomic potentials

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

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

Atomistic machine learning models you can use everywhere for everything

Universal machine-learning models for advanced atomistic simulations