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pytopomat

Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.

aiida-bands-inspect

AiiDA plugin for the bands-inspect code.

aiida-tbextraction

AiiDA workflows for automatically creating first-principles based tight-binding models.

aiida-wannier90-workflows

A collection of advanced automated workflows to computer Wannier functions using AiiDA and the Wannier90 code

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

crystaltoolkit

Crystal Toolkit is an interactive web app that allows you to import, view, analyze and transform crystal structures and molecules. It is also a suite of ready-made UI components to render Materials Project data using the Dash framework from Plotly.

fireworks

The Fireworks Workflow Management Repo.

hello-world

learing the github

irvsp

to compute Irreducible Representations of electronic states in Vienna ab-initio Simulation Package (irvsp) -------------------- Please cite arXiv:2002.04032 when you use any code in this repository.

learn-python3

Learn Python 3 Sample Code

matgenb

Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.

PhaseMap

A tool for efficiently calculating discrete phase diagrams.

phonopy

Phonon code

pyband

band plot using python matplotlib

pybind11

Seamless operability between C++11 and Python

PyCrystalField

Code to calculate the crystal field Hamiltonian of magnetic ions.

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

pyprocar

A Python library for electronic structure pre/post-processing

PyQt_Vasp_STM

qsymm

rigid_transform_3D

seekpath

A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures

semicon

k·p simulations made easy

shadowsocks-windows

If you want to keep a secret, you must also hide it from yourself.

spglib

C library for finding and handling crystal symmetries

TBFIT

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

TBmodels

A tool for creating and manipulating tight-binding models.

VaspVib2XSF

Visualize vibrational modes from VASP calculations

wannier-berri

Advanced tool for Wannier interpolation and integration of k-space integrals

wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation: