Scientific Software
Updated 6 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 6 months ago

pyiron_atomistics • Rank 17.1 • Science 77%

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

Updated 6 months ago

pyiron • Rank 16.0 • Science 77%

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

Updated 6 months ago

pyprocar • Rank 16.0 • Science 77%

A Python library for electronic structure pre/post-processing

Scientific Software
Updated 6 months ago

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

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

Updated 6 months ago

sisl • Rank 15.8 • Science 67%

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

Updated 6 months ago

numgrid • Rank 10.7 • Science 67%

Numerical integration grid for molecules.

Updated 5 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 6 months ago

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

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

Updated 6 months ago

atomate2 • Rank 23.0 • Science 49%

atomate2 is a library of computational materials science workflows

Updated 6 months ago

dft_pib_code • Rank 4.9 • Science 67%

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

Updated 6 months ago

xcfun • Rank 9.4 • Science 59%

XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives

Updated 5 months ago

https://github.com/aiidateam/aiida-hubbard • Rank 4.2 • Science 49%

Self-consistent onsite and intersite Hubbard parameters from first-principles

Updated 5 months ago

https://github.com/aiidateam/aiida-common-workflows • Rank 11.6 • Science 36%

A repository for the implementation of common workflow interfaces across materials-science codes and plugins

Updated 5 months ago

https://github.com/mueslo/fplore • Rank 8.0 • Science 26%

:open_file_folder: A library for evaluating data generated by FPLO runs :mortar_board:

Updated 6 months ago

dftbonddependency • Science 57%

Repository to calculate bond based correction to reaction energy from low-level DFT

Updated 6 months ago

dft-tools • Science 26%

VASP plotting tools

Updated 6 months ago

materials-learning-algorithms • Science 67%

Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.

Updated 6 months ago

quacc • Science 67%

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

Updated 6 months ago

mala • Science 67%

Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.

Updated 5 months ago

https://github.com/usnistgov/chipsff • Science 26%

Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093

Updated 6 months ago

grogupy • Science 67%

Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.