doped
doped: Python toolkit for robust and repeatable charged defect supercell calculations - Published in JOSS (2024)
pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
ShakeNBreak
ShakeNBreak: Navigating the defect configurational landscape - Published in JOSS (2022)
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
https://github.com/tilde-lab/quantum_esperanto
Very fast parser for the XML logs produced with the VASP, Vienna Ab initio Simulation Package
easyunfold
easyunfold: A Python package for unfolding electronic band structures - Published in JOSS (2024)
dft_pib_code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
xcfun
XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
https://github.com/aiidateam/aiida-hubbard
Self-consistent onsite and intersite Hubbard parameters from first-principles
https://github.com/aiidateam/aiida-common-workflows
A repository for the implementation of common workflow interfaces across materials-science codes and plugins
https://github.com/mueslo/fplore
:open_file_folder: A library for evaluating data generated by FPLO runs :mortar_board:
dftbonddependency
Repository to calculate bond based correction to reaction energy from low-level DFT
materials-learning-algorithms
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
mala
Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.
https://github.com/usnistgov/chipsff
Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093
grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
fleur
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
https://github.com/open-quantum-platform/openqp
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.