Quantum chemistry and solid state physics software package

NWChem: Open Source High-Performance Computational Chemistry

DFTB+ general package for performing fast atomistic simulations

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

Packmol - Initial configurations for molecular dynamics simulations

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

The CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration