CarrierCapture.jl — Peer-reviewed • Rank 6.7 • Science 95%

CarrierCapture.jl: Anharmonic Carrier Capture - Published in JOSS (2020)

tightbinder — Peer-reviewed • Rank 7.6 • Science 93%

tightbinder: A Python package for semi-empirical tight-binding models of crystalline and disordered solids - Published in JOSS (2024)

openfermion • Rank 13.6 • Science 77%

Python package for compiling and analyzing quantum algorithms to simulate electronic structures.

best-of-atomistic-machine-learning • Rank 8.0 • Science 77%

🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.

atomec • Rank 5.7 • Science 77%

Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.

DFTK • Rank 14.1 • Science 67%

Density-functional toolkit

masci-tools • Rank 13.5 • Science 59%

Post-processing toolkit for electronic structure calculations

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

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

aiida-kkr • Rank 13.1 • Science 59%

AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.

ntpoly • Rank 5.8 • Science 54%

A massively parallel library for computing the functions of sparse matrices.

https://github.com/judftteam/aiida-fleur • Rank 12.4 • Science 46%

AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.

mopac • Rank 10.3 • Science 46%

Molecular Orbital PACkage

libra-code • Science 67%

atomec • Science 67%

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

eminus • Science 67%

Pythonic electronic structure theory.

materials-learning-algorithms • Science 67%

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

koopmans • Science 26%

Implementation of Koopmans-compliant functionals in Quantum ESPRESSO

fleur • Science 44%

Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)

titan • Science 67%

Tight-binding suite code for electronic structure of nanomaterials

spinwannier • Science 49%

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