Curated list of known efforts in materials informatics, i.e. in modern materials science
macromolecular crystallography library and utilities
A code to generate atomic structure with symmetry
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
Computational Crystallography Toolbox
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates diffraction patterns and TEM image, indexes diffraction spots, plots stereographic projection, and so on.
Software for macromolecular model-building
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
Automatic generation of crystal structure descriptions.
Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
Analysing crystal orientations and symmetry in Python
Diffraction Integration for Advanced Light Sources
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.
A Python package to work with material microstructures and 3d data sets
Debye's scattering equation & other analysis of atomistic models.
On-the-fly generator of space-group irreducible representations
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