Density-functional toolkit

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

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

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

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.

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. Note that questions will NOT be treated on github, please use the ABINIT Forum.

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

Defect structure-searching employing chemically-guided bond distortions

Efficient parallel quantum chemistry DMRG in MPO formalism

Quantum dynamics package based on tensor network states

Band structure unfolding made easy!

A plugin to AiiDA for running simulations with VASP

Python framework for generating and validating pseudo potentials

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

A library of density matrix embedding theory (DMET).

Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids

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

RosettaDesign using PyRosetta

Matrix elements of NN+3N interactions based on chiral effective field theory

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