Curated list of known efforts in materials informatics, i.e. in modern materials science
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Updated
Sep 18, 2024
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.
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
Analysing crystal orientations and symmetry in Python
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
A Python package to work with material microstructures and 3d data sets
N-Dimensional MD engine with symmetry group constraints written in C
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.
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