Minimalist infrastructure for high-throughput calculations

Home of the X-ray Diffraction Data Hirshfeld Atom Refinement in Python

Utility to construct and operate on Hamiltonians from the Projections of DFT wave functions on Atomic Orbital bases (PAO)

QE-GIPAW for Quantum-Espresso (official repository)

Jena Atomic Calculator

Domain specific library for electronic structure calculations

Plane wave density functional theory using Julia programming language

BURAI, a GUI system of Quantum ESPRESSO

Visualise lattice vibrations

Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters

SIRIUS-enabled Quantum ESPRESSO

Simple and portable (but not inflexible) GUI library in C that uses the native GUI technologies of each platform it supports.

Analysis of quantum chemical interactions in molecules and solids.

DFT for atoms