brucefan1983/GPUMD

Torch-native, batchable, atomistic simulations.

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

Public development project of the LAMMPS MD software package

Differentiable, Hardware Accelerated, Molecular Dynamics

Quantum chemistry and solid state physics software package

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

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

OpenMM is a toolkit for molecular simulation using high performance GPU code.

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