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Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome
ab-initio
chemistry
materials
awesome-list
data-science
phase-diagram
materials-data
phase-diagrams
crystallography
materials-design
materials-genome
crystal-structure
materials-science
materials-platform
atomistic-simulations
materials-discoveries
materials-informatics
computational-materials
computational-materials-engineering
Created
2018-02-15
137 commits to master branch, last one 7 days ago
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
Created
2014-10-09
8,639 commits to develop branch, last one 9 days ago
A code to generate atomic structure with symmetry
Created
2018-04-05
1,942 commits to master branch, last one 22 days ago
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
Created
2015-05-09
246 commits to master branch, last one 2 years ago
Computational Crystallography Toolbox
Created
2015-07-22
37,741 commits to master branch, last one 15 hours ago
macromolecular crystallography library and utilities
Created
2017-02-02
4,125 commits to master branch, last one 15 hours ago
The software ReciPro makes various crystallographic calculations, visualizes a crystal structure, simulates a diffraction pattern and high-resolution TEM image, indexes diffraction spots, plots stereo...
Created
2019-12-20
826 commits to master branch, last one 9 days ago
Automatic generation of crystal structure descriptions.
Created
2018-10-11
753 commits to main branch, last one about a month ago
Analysing crystal orientations and symmetry in Python
Created
2018-01-11
2,359 commits to develop branch, last one about a month ago
Diffraction Integration for Advanced Light Sources
Created
2015-07-22
12,264 commits to main branch, last one 4 days ago
A grain boundary generation code
Created
2018-07-12
203 commits to master branch, last one 4 years ago
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
Created
2020-12-30
500 commits to master branch, last one 7 days ago
On-the-fly generator of space-group irreducible representations
Created
2022-07-03
389 commits to develop branch, last one 11 days ago
SLICES: An Invertible, Invariant, and String-based Crystal Representation (Text2Crystal)
Created
2023-04-27
176 commits to main branch, last one 24 days ago
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
Created
2022-05-20
771 commits to main branch, last one 12 months ago
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.
Created
2022-05-27
107 commits to main branch, last one 5 months ago