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

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

Density-functional toolkit

Curated list of known efforts in materials informatics, i.e. in modern materials science

Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

pyiron - an integrated development environment (IDE) for computational materials science.

A plugin to AiiDA for running simulations with VASP

Python framework for generating and validating pseudo potentials

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

Efficient parallel quantum chemistry DMRG in MPO formalism

Defect structure-searching employing chemically-guided bond distortions

A library of density matrix embedding theory (DMET).

Quantum dynamics package based on tensor network states

A Python module for scripting with Q-Chem

A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations

Band structure unfolding made easy!

The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials

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

Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure

A script that computationally designs a vaccine