aiqm/torchani

Torch-native, batchable, atomistic simulations.

SchNetPack - Deep Neural Networks for Atomistic Systems

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

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

Graph deep learning library for materials

A deep learning package for many-body potential energy representation and molecular dynamics

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

New PYRAIMD updated from 2021 version developed from Nanoacademic Technology Inc.

FAIR Chemistry's library of machine learning methods for chemistry