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

A code to generate atomic structure with symmetry

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

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.

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

Automatic generation of crystal structure descriptions.

Diffraction Integration for Advanced Light Sources

Analysing crystal orientations and symmetry in Python

Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials

A grain boundary generation code

Library for Crystal Symmetry in Rust

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.

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.

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

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

Data structures, algorithms, and parsing for crystallography

Modeling and Crystallographic Utilities

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

3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)

Macromolecular viewer for crystallographers (WebGL)

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

Descriptors (isometry invariants) of crystals based on geometry.

Tools for exploring reciprocal space

Fundamental scientific algorithms in Julia

The Swiss Army knife for carbohydrate structure validation, refinement and analysis

Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats