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)

Scientific Software
Updated 9 months ago

IFermi — Peer-reviewed • Rank 13.0 • Science 95%

IFermi: A python library for Fermi surface generation and analysis - Published in JOSS (2021)

Sociology Mathematics
Scientific Software · Peer-reviewed
Scientific Software
Updated 9 months ago

EDP — Peer-reviewed • Rank 4.8 • Science 98%

EDP: a program for projecting electron densities from VASP onto planes - Published in JOSS (2023)

Scientific Software · Peer-reviewed
Updated 9 months ago

pyiron_atomistics • Rank 17.1 • Science 77%

pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

Updated 9 months ago

pyiron • Rank 16.0 • Science 77%

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

Updated 9 months ago

pyprocar • Rank 16.0 • Science 77%

A Python library for electronic structure pre/post-processing

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

sisl • Rank 15.8 • Science 67%

Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

Updated 9 months ago

gemdat • Rank 10.1 • Science 67%

Python toolkit for molecular dynamics analysis

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

atomate2 • Rank 23.0 • Science 49%

atomate2 is a library of computational materials science workflows

Scientific Software
Updated 9 months ago

Surfaxe — Peer-reviewed • Rank 5.9 • Science 59%

Surfaxe: Systematic surface calculations - Published in JOSS (2021)

Artificial Intelligence and Machine Learning Engineering
Scientific Software · Peer-reviewed
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

lasp2interface • Rank 0.7 • Science 44%

Interface for on-the-fly training of Machine Learning Interaction Potentials

Updated 8 months ago

https://github.com/jageo/moleculartoolbox • Rank 0.7 • Science 36%

Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.

Updated 9 months ago

sqs_substitution_tool • Science 67%

Python tool for random atomic substitution and SQS generation in MOF-like frameworks

Updated 9 months ago

scalar_codes • Science 57%

Codes for automating standard VASP and VASP-related calculations.

Updated 9 months ago

ai2-kit • Science 44%

A toolkit featured artificial intelligence × ab initio for computational chemistry research.

Updated 9 months ago

spinwannier • Science 49%

Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.

Updated 9 months ago

vaspberry • Science 49%

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code