Fast and simple way to electronic structure methods.

Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance portable GPU support

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

Post-processing toolkit for electronic structure calculations

Molecular Orbital PACkage

Density-functional toolkit

Directory of Fortran codes on GitHub, arranged by topic

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

The electronic structure package for quantum computers.

Simulation of quantum systems on a lattice

Efficient construction and manipunation of tight-binding model

Python library to compute different properties of quantum tight binding models in a lattice

High performance Brillouin Zone Meshes

Python wrappers for TurboRVB

Jarv's files from the HPC ~/bin

Donostia Natural Orbital Functional Software