Quantum chemistry and solid state physics software package

Semiempirical Extended Tight-Binding Program Package

Mirror of the Quantum ESPRESSO repository. Please do not post Issues or pull requests here. Use gitlab.com/QEF/q-e instead.

Packmol - Initial configurations for molecular dynamics simulations

Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.

A code for generating irreducible site-occupancy configurations

Basic programs for generating Slater-Koster files for the DFTB-method

Official Repository of the Optados code

Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry

The TurboGAP code