grimme-lab/xtb

NWChem: Open Source High-Performance Computational Chemistry

Quantum chemistry and solid state physics software package

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

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

Python module for quantum chemistry

SchNetPack - Deep Neural Networks for Atomistic Systems

Message Passing Neural Networks for Molecule Property Prediction

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

AutoDock Vina