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.

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

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.

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.

Defect structure-searching employing chemically-guided bond distortions

Efficient parallel quantum chemistry DMRG in MPO formalism

Quantum dynamics package based on tensor network states

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

A plugin to AiiDA for running simulations with VASP

Band structure unfolding made easy!

Python framework for generating and validating pseudo potentials

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

RosettaDesign using PyRosetta

A library of density matrix embedding theory (DMET).

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

Materials informatics framework for ab initio data repositories

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