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:
https://github.com/open-quantum-platform/openqp
The main repository of Open Quantum Platform (OpenQP) maintained by Choi Group at KNU.
fleur
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
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.
materials-learning-algorithms
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
mala
Mirror of the mala repository. Please do not post issues or pull requests here. Use https://github.com/mala-project/mala instead.
dftbonddependency
Repository to calculate bond based correction to reaction energy from low-level DFT
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.