cp2k/cp2k

Torch-native, batchable, atomistic simulations.

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Public development project of the LAMMPS MD software package

Density-functional toolkit

Semiempirical Extended Tight-Binding Program Package

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

Graphics Processing Units Molecular Dynamics

Python module for quantum chemistry

NWChem: Open Source High-Performance Computational Chemistry