Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

DFTB+ general package for performing fast atomistic simulations

libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io

CREST - A program for the automated exploration of low-energy molecular chemical space.

Atomic interaction potentials based on artificial neural networks

Source, test set, and document for Molecular Dynamics software, GENESIS.