SurfinPy 2.0
SurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phases - Published in JOSS (2022)
PyZFS
PyZFS: A Python package for first-principles calculations of zero-field splitting tensors - Published in JOSS (2020)
feos
FeOs - A Framework for Equations of State and Classical Density Functional Theory
best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
atomec
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
dft_pib_code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
enhancing_reaxff_dft_database
Database used for retraining the ReaxFF force field for the inorganic compound LiF.
ntpoly
A massively parallel library for computing the functions of sparse matrices.
https://github.com/judftteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
https://github.com/abinit/abipy
Open-source library for analyzing the results produced by ABINIT
abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
https://github.com/ncfrey/pumml
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
gaunegf
Non-Equilibrium Green's Functions (NEGF) extension for the Gaussian software package using the gauopen Python interface
fleur
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
quantum-chem
A Python program that computes the electronic densities and binding energies for isolated neutral atoms from an orbital-free density functional scheme based on polymer self-consistent field theory.
mgvae
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
vaspberry
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
publicrelease_2020
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
https://github.com/exabyte-io/esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
materials-learning-algorithms
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
atomec
Mirror of the atoMEC repository. Please do not post issues or pull requests here. Use https://github.com/atomec-project/atoMEC instead.
grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.