Scientific Software
Updated 9 months ago

doped — Peer-reviewed • Rank 15.8 • Science 95%

doped: Python toolkit for robust and repeatable charged defect supercell calculations - Published in JOSS (2024)

Updated 9 months ago

pyiron • Rank 16.0 • Science 77%

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

Scientific Software
Updated 9 months ago

ShakeNBreak — Peer-reviewed • Rank 14.3 • Science 77%

ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)

Updated 9 months ago

qha • Rank 5.6 • Science 77%

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

Updated 9 months ago

https://github.com/tilde-lab/quantum_esperanto • Rank 7.1 • Science 67%

Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package

Scientific Software
Updated 9 months ago

easyunfold — Peer-reviewed • Rank 13.5 • Science 59%

easyunfold: A Python package for unfolding electronic band structures - Published in JOSS (2024)

Updated 9 months ago

https://github.com/aiida-vasp/aiida-vasp • Rank 14.1 • Science 36%

A plugin to AiiDA for running simulations with VASP

Updated 9 months ago

abinit • Rank 10.5 • Science 36%

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.

Updated 9 months ago

mpds-aiida • Science 67%

Automated computational workflows based on the MPDS data platform using the CRYSTAL first-principles engine