GEMMI
GEMMI: A library for structural biology - Published in JOSS (2022)
spgrep
spgrep: On-the-fly generator of space-group irreducible representations - Published in JOSS (2023)
xtal2png
xtal2png: A Python package for representing crystal structure as PNG files - Published in JOSS (2022)
UglyMol
UglyMol: a WebGL macromolecular viewer focused on the electron density - Published in JOSS (2017)
cifkit
cifkit: A Python package for coordination geometry and atomic site analysis - Published in JOSS (2024)
GB code
GB code: A grain boundary generation code - Published in JOSS (2018)
pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
https://github.com/hackingmaterials/robocrystallographer
Automatic generation of crystal structure descriptions.
cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
pdbtbx
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
https://github.com/laurentrdc/crystals
Data structures, algorithms, and parsing for crystallography
https://github.com/whitead/symd
N-Dimensional MD engine with symmetry group constraints written in C
xia2
An expert system for automated reduction of X-ray diffraction data from macromolecular crystals
pymicro
A Python package to work with material microstructures and 3d data sets
https://github.com/mineralscloud/crystallographybase.jl
This package contains some basic functionalities of Crystallography.jl
https://github.com/mineralscloud/millerindices.jl
A notation system in crystallography for lattice planes in crystal (Bravais) lattices
https://github.com/tilde-lab/tilde
Materials informatics framework for ab initio data repositories
givemeed
A Digital Micrograph Script to collect three-dimension electron diffraction data.
https://github.com/mineralscloud/crystallographyrecipes.jl
Plotting crystal structures and relevant data obtained from CrystallographyBase.jl and Crystallography.jl
https://github.com/spglib/spinspg
Python package for detecting spin space group on top of spglib
https://github.com/mineralscloud/crystallographycore.jl
This package contains some core functionalities of Crystallography.jl
awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
https://github.com/aniruthananth/findsympy
FINDSYM is a Python package for detecting and analyzing crystal structure symmetries. It provides tools to identify space groups, point groups, and Wyckoff positions in crystalline materials.
https://github.com/exabyte-io/made
Materials Design in Javascript (made.js). A JavaScript (Node) library allowing for the creation and manipulation of material structures from atoms up on the web.
https://github.com/fgjorup/plaid
plaid - plot azimuthally integrated data makes it easy to visualize powder diffraction data and compare with known structures (CIF)
https://github.com/mineralscloud/linearelasticity.jl
Calculate linear elasticity for some crystals