JuliaMolSim/JuLIP.jl

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion

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

Molecular simulation in Julia

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

TorchANI 2.0 is an open-source library that supports training, development, and research of ANI-style neural network interatomic potentials. It was originally developed and is currently maintained by the Roitberg group.

Torch-native, batchable, atomistic simulations.

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

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

Differentiable, Hardware Accelerated, Molecular Dynamics