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aiida-vasp

A plugin to AiiDA for running simulations with VASP

cryspy

CrySPY is a crystal structure prediction tool written in Python.

electrontb

Construct electronTB and implement many-body interactions within mean-field approximation

high_throughput

Defects based on pycdt and plots for boltztrap and vasp. Jobs submit for Zenobe, manneback, hmem, etc. in Belgium.

ir2pw

to compute Irreducible Representations by linking the libIRVSP.a to PW code and TB model.

irvsp

IRVSP: To obtain irreducible representations of electronic states in the VASP, Comput. Phys. Comm. 261, 107760 (2021). https://doi.org/10.1016/j.cpc.2020.107760.

joblib

Computing with Python functions.

kp_method_ebooks

kwant

Mirror of the Kwant project https://gitlab.kwant-project.org/kwant/kwant

linear-algebra-with-python

Lecture Notes for Linear Algebra Featuring Python.

machine-learning-topological-insulators

Using Neural networks to compute topological invariants in insulators

magnetickp

A package for quickly constructing k·p models of magnetic and non-magnetic crystals

magnetictb

A package for tight-binding model of magnetic and non-magnetic materials

msgcorep

An offline corepresentation database and tool set for 1651 magnetic space groups.

paoflow-tutorials

Tutorials for the PAOFLOW software package

parsevasp

A general parser for VASP

perovskite-prediction

Predicting new perovskites with ensemble Machine Learning algorithms

phonons

A collection of structures, force constants and phonon data obtained from first-principles calculations

pybinding

Scientific Python package for tight-binding calculations in solid state physics

pygra

Python library to compute different properties of tight binding models

pysktb

Scientific Python package for solving Slater Koster tight-binding topological hamiltonian

qepy-tutorials

Tutorials on QEpy for the Q-MS School

qsymm

A mirror of https://gitlab.kwant-project.org/qt/qsymm

skext2pythtb

Extension to PythTB enabling to define TB models with Slater-Koster parameters

spacegroupirep

A mathematica package for irreducible representations of space group

tbfit

Tight-binding parameter fitting package (TBFIT) for Slater-Koster method

tbstudio

Technical software application for creating tight-binding Hamiltonian from DFT results

tbtmdc

tight-binding model for twisted bilayer TMDC

topmat

An automatic workflow to search for topological materials in 1651 magnetic space groups. Ref: J. Gao, et al. "Magnetic band representations, Fu-Kane-like symmetry indicators, and magnetic topological materials", Phys. Rev. B 106, 035150 (2022). https://doi.org/10.1103/PhysRevB.106.035150

twister