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

MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:

A code to generate atomic structure with symmetry

macromolecular crystallography library and utilities

Computational Crystallography Toolbox

Advanced Simulation Library - hardware accelerated multiphysics simulation platform.

The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereographic projection, and so on.

Automatic generation of crystal structure descriptions.

Analysing crystal orientations and symmetry in Python

SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT

Diffraction Integration for Advanced Light Sources

A grain boundary generation code

A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.

Debye's scattering equation & other analysis of atomistic models.

Modeling and Crystallographic Utilities

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

Data structures, algorithms, and parsing for crystallography

N-Dimensional MD engine with symmetry group constraints written in C

A Python package to work with material microstructures and 3d data sets

A Python package build to analyze powder XRD (and XRD) data. The only known open-source Github project with a Rietveld refinement method in development.