jkshenton

electronic-parsers

High_throughput_search_ABN3

pyccel

Python extension language using accelerators

taichi

Productive, portable, and performant GPU programming in Python.

spglib

C library for finding and handling crystal symmetries

spgrep

On-the-fly generator of space-group irreducible representations

i-pi

i-PI: a universal force engine

crystaltoolkit

Crystal Toolkit is a framework for building web apps for materials science and is currently powering the new Materials Project website.

pyqula

Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

LovelyPlots

Matplotlib style sheets to nicely format figures for scientific papers, thesis and presentations while keeping them fully editable in Adobe Illustrator.

colour

Colour Science for Python

awesome-materials-informatics

Curated list of known efforts in materials informatics, i.e. in modern materials science

beautiful-atoms

Python module for drawing and rendering beautiful atoms and molecules using Blender.

MolecularNodes

Toolbox for molecular animations in Blender, powered by Geometry Nodes.

ir-teaching-app

matador

⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode materials.

jupyter-jsmol

This is JSmol viewer widget for Jupyter Notebooks and JupyterLab

milad

Moment Invariants Local Atomic Descriptor

numerical-methods-fortran

Solving linear, nonlinear equations, ordinary differential equations, ... using numerical methods in fortran

fpm

Fortran Package Manager (fpm)

python-sscha

The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).

wtfpython

What the f*ck Python? 😱

pysotropy

python interface to isotropy

cmlkit

tools for machine learning in condensed matter physics and quantum chemistry

autoGR

Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density

SciMLBook

Parallel Computing and Scientific Machine Learning (SciML): Methods and Applications (MIT 18.337J/6.338J)

pyrho

dscribe

DScribe is a python package for creating machine learning descriptors for atomistic systems.

OPTIMADE

Specification of a common REST API for access to materials databases

edp

Electron Density Plotter