nwchemgit/nwchem

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

Semiempirical Extended Tight-Binding Program Package

Python module for quantum chemistry

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

An implementation of the Fermionic Neural Network for ab-initio electronic structure calculations

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

Public development project of the LAMMPS MD software package

Quantum chemistry and solid state physics software package

The official sources for the RDKit library