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The Top 23 Crystallography Open Source Projects

Open source projects categorized as Crystallography
Categories > Crystallography
Awesome Materials Informatics ⭐ 310
Curated list of known efforts in materials informatics = modern materials science
most recent commit 7 months ago
Mtex ⭐ 253
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
most recent commit 4 months ago
Pyxtal ⭐ 207
A code to generate atomic structure with symmetry
dependent packages 6total releases 60most recent commit 4 months agopypi pyxtal} Downloads
Cctbx_project ⭐ 197
Computational Crystallography Toolbox
dependent packages 4total releases 26most recent commit 4 months ago
Gemmi ⭐ 180
macromolecular crystallography library and utilities
dependent packages 41total releases 48most recent commit 4 months agopypi gemmi} Downloads
Asl ⭐ 166
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
most recent commit 2 years ago
Recipro ⭐ 101
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.
most recent commit 4 months ago
Orix ⭐ 73
Analysing crystal orientations and symmetry in Python
dependent packages 3total releases 15most recent commit 6 months ago
Robocrystallographer ⭐ 70
Automatic generation of crystal structure descriptions.
dependent packages 3total releases 13most recent commit 9 months agopypi robocrys} Downloads
Dials ⭐ 61
Diffraction Integration for Advanced Light Sources
total releases 2most recent commit 5 months ago
Debyer ⭐ 39
Debye's scattering equation & other analysis of atomistic models.
most recent commit 6 months ago
Spgrep ⭐ 37
On-the-fly generator of space-group irreducible representations
total releases 10most recent commit 4 months ago
Crystals ⭐ 36
Data structures, algorithms, and parsing for crystallography
dependent packages 7total releases 32most recent commit 5 months agopypi crystals} Downloads
Pymicro ⭐ 36
A Python package to work with material microstructures and 3d data sets
total releases 5most recent commit 4 months ago
Symd ⭐ 36
N-Dimensional MD engine with symmetry group constraints
total releases 6most recent commit a year ago
Pdbtbx ⭐ 33
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
total releases 29most recent commit 6 months ago
Mcu ⭐ 32
Modeling and Crystallographic Utilities
total releases 2most recent commit a year ago
Xtal2png ⭐ 28
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
total releases 24most recent commit a year ago
Reciprocalspaceship ⭐ 25
Tools for exploring reciprocal space
dependent packages 8total releases 31most recent commit 5 months agopypi reciprocalspaceship} Downloads
Uglymol ⭐ 24
Macromolecular viewer for crystallographers (WebGL)
most recent commit 4 years ago
Privateer ⭐ 24
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
most recent commit 4 months ago
Scialgs.jl ⭐ 24
Fundamental scientific algorithms in Julia
most recent commit 2 years ago
Mpds Api ⭐ 23
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
most recent commit 4 months ago
The 10 Most Depended On Crystallography Open Source Projects
Gemmi ⭐ 180
macromolecular crystallography library and utilities
dependent packages 41total releases 48latest release December 13, 2023most recent commit 4 months agopypi gemmi} Downloads
Reciprocalspaceship ⭐ 25
Tools for exploring reciprocal space
dependent packages 8total releases 31latest release May 27, 2022most recent commit 5 months agopypi reciprocalspaceship} Downloads
Crystals ⭐ 36
Data structures, algorithms, and parsing for crystallography
dependent packages 7total releases 32latest release January 13, 2023most recent commit 5 months agopypi crystals} Downloads
Pyxtal ⭐ 207
A code to generate atomic structure with symmetry
dependent packages 6total releases 60latest release October 19, 2023most recent commit 4 months agopypi pyxtal} Downloads
Cctbx_project ⭐ 197
Computational Crystallography Toolbox
dependent packages 4total releases 26latest release November 03, 2022most recent commit 4 months ago
Chemsharp ⭐ 10
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
dependent packages 3total releases 38latest release July 31, 2023most recent commit 8 months agonuget ChemSharp} Downloads
Soprano ⭐ 6
Soprano - a Python library to crack crystals!
dependent packages 3total releases 18latest release November 03, 2021most recent commit a year agopypi Soprano} Downloads
Orix ⭐ 73
Analysing crystal orientations and symmetry in Python
dependent packages 3total releases 15latest release October 03, 2022most recent commit 6 months ago
Robocrystallographer ⭐ 70
Automatic generation of crystal structure descriptions.
dependent packages 3total releases 13latest release June 05, 2023most recent commit 9 months agopypi robocrys} Downloads
The 10 Latest Releases In Crystallography Open Source Projects
Gemmi ⭐ 180
macromolecular crystallography library and utilities
dependent packages 41total releases 48latest release December 13, 2023most recent commit 4 months agopypi gemmi} Downloads
Shelxfile ⭐ 9
A parser and editor for SHELXL files.
dependent packages 1total releases 16latest release November 05, 2023most recent commit 7 months agopypi shelxfile} Downloads
Pyxtal ⭐ 207
A code to generate atomic structure with symmetry
dependent packages 6total releases 60latest release October 19, 2023most recent commit 4 months agopypi pyxtal} Downloads
Pdbtbx ⭐ 33
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
total releases 29latest release September 01, 2023most recent commit 6 months ago
Chemsharp ⭐ 10
Library for processing of chemistry related files (aiming at spectroscopy and structural files)
dependent packages 3total releases 38latest release July 31, 2023most recent commit 8 months agonuget ChemSharp} Downloads
Robocrystallographer ⭐ 70
Automatic generation of crystal structure descriptions.
dependent packages 3total releases 13latest release June 05, 2023most recent commit 9 months agopypi robocrys} Downloads
Mcu ⭐ 32
Modeling and Crystallographic Utilities
total releases 2latest release May 22, 2023most recent commit a year ago
Spgrep ⭐ 37
On-the-fly generator of space-group irreducible representations
total releases 10latest release May 17, 2023most recent commit 4 months ago
Crystals ⭐ 36
Data structures, algorithms, and parsing for crystallography
dependent packages 7total releases 32latest release January 13, 2023most recent commit 5 months agopypi crystals} Downloads
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