crystallography

There are 11 repositories under crystallography topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
ab-initio atomistic-simulations awesome awesome-list chemistry computational-materials computational-materials-engineering crystal-structure crystallography data-science materials materials-data materials-design materials-discoveries materials-genome materials-informatics materials-platform materials-science phase-diagram phase-diagrams
419
mtex-toolbox / mtex
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
crystallography ebsd matlab mtex orientation-maps pole-figures texture-analysis xrd
Language:MATLAB 307
MaterSim / PyXtal
A code to generate atomic structure with symmetry
2d-materials crystallography nanoparticles symmetry
Language:Python 301
project-gemmi / gemmi
macromolecular crystallography library and utilities
cif mmcif crystallography protein-structure molecular-structures ccp4 pdb-files structural-biology mtz
Language:C++ 249
cctbx / cctbx_project
Computational Crystallography Toolbox
crystallography cctbx phenix cryo-em
Language:Python 240
AvtechScientific / ASL
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
computational-fluid-dynamics virtual-sensing image-guided-surgery computer-aided-engineering crystallography design-space-exploration scientific-computing gpgpu high-performance-computing
Language:C++ 225
seto77 / ReciPro
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.
crystallography diffraction-simulations crystal-structure transmission-electron-microscopy x-ray-diffraction
Language:C# 132
hackingmaterials / robocrystallographer
Automatic generation of crystal structure descriptions.
materials-science crystallography crystal-structure
Language:Python 111
xiaohang007 / SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT, SLICES-PLUS
crystal crystallography deep-learning machine-learning materials-informatics materials-science representation smiles
Language:Python 97
pyxem / orix
Analysing crystal orientations and symmetry in Python
quaternion numpy python orientation crystallography texture
Language:Python 85
dials / dials
Diffraction Integration for Advanced Light Sources
cpp crystallography python
Language:Python 82
oekosheri / GB_code
A grain boundary generation code
crystallography grain-boundaries high-throughput-computing linear-algebra python
Language:Python 63
douweschulte / pdbtbx
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
atoms crystallography mmcif pdb pdb-parser pdbx-files rust rust-crate scientific
Language:Rust 60
wojdyr / debyer
Debye's scattering equation & other analysis of atomistic models.
atomistic-models debye-scattering-equation crystallography saxs
Language:C++ 52
AdvancedPhotonSource / GSAS-II
Home for GSAS-II: crystallographic and diffraction-based structural characterization of materials
crystallography gsas-ii materials-science neutron-diffraction powder-diffraction structure-determination
Language:Python 50
hungpham2017 / mcu
Modeling and Crystallographic Utilities
vasp band-structure dos crystallography wavefunction
Language:Python 50
spglib / spgrep
On-the-fly generator of space-group irreducible representations
crystallography group-theory irreducible-representations materials-science python representation-theory
Language:Python 49
LaurentRDC / crystals
Data structures, algorithms, and parsing for crystallography
crystallography python3 materials-science bioinformatics indexing-algorithms crystal-structure
Language:Python 47
symd
whitead / symd
N-Dimensional MD engine with symmetry group constraints written in C
c crystallography molecular-dynamics python symmetry
Language:Jupyter Notebook 47
heprom / pymicro
A Python package to work with material microstructures and 3d data sets
materials-science crystallography 3d
Language:Python 46
powerxrd
andrewrgarcia / powerxrd
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.
python pxrd crystallography xrd xray-diffraction rietveld-refinement rietveld hacktoberfest
Language:Python 45
spglib / moyo
Library for Crystal Symmetry in Rust
crystallography python rust materials-science symmetry
Language:Jupyter Notebook 42
by256 / icsg3d
3-D Inorganic Crystal Structure Generation and Property Prediction via Representation Learning (JCIM 2020)
computational-physics computational-chemistry cheminformatics representation-learning deep-learning crystallography
Language:Python 41
uglymol / uglymol
Macromolecular viewer for crystallographers (WebGL)
ccp4 crystallography electron-density macromolecular-crystallography molecular-graphics webgl
Language:JavaScript 38
sparks-baird / xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.
crystallography image-processing machine-learning materials-informatics python materials-science
Language:Python 36
zyth0s / SciAlgs.jl
Fundamental scientific algorithms in Julia
astronomy chemistry crystallography electronic-structure julia physics quantum-chemistry scientific-computing simulation
Language:Jupyter Notebook 33
rs-station / reciprocalspaceship
Tools for exploring reciprocal space
crystallography pandas xray xray-diffraction
Language:Python 30
privateer
glycojones / privateer
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
carbohydrates ccp-em ccp4 ccp4i2 clipper cryoem crystallography glycosylation refinement snfg svg validation york
Language:C++ 28
mpds-io / mpds-api
Tutorials, notebooks, issue tracker, and website on the MPDS API: the data retrieval interface for the Materials Platform for Data Science
calphad crystal-structure crystallography data-science materials materials-informatics materials-platform materials-science mpds-api mpds-platform phase-diagram phase-diagrams
Language:HTML 25
Stianpr20 / MaXrd
Symmetry data and utilities related to crystallography and X-ray scattering
mathematica crystallography university-of-stavanger diffraction reciprocal-space inclusion-compound
Language:Mathematica 25
tilde-lab / cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
cif cifs crystal-structure crystallography optimade poscar symmetry threejs
Language:TypeScript 25
singularitti / Spglib.jl
A Julia wrapper for the spglib C-API
crystal-structure julia-package wrapper materials-science scientific-computing c-wrapper c-api condensed-matter-physics crystallography symmetry-detection
Language:Julia 24
blokhin / cif-js-engines
Browser plugin-free CIF visualization: comparison of the open-source engines
cif cifs crystal-structure crystallography jmol jsmol
Language:JavaScript 22
dwiddo / average-minimum-distance
Descriptors (isometry invariants) of crystals based on geometry.
crystallography geometry python
Language:Python 22
chmpy
peterspackman / chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
machine-learning-library crystallography descriptor-learning descriptor hirshfeld-surface isosurface promolecule electron-density
Language:Python 21
bobleesj / cifkit
High-throughput .cif analysis made easy. Visit: https://bobleesj.github.io/cifkit/
coordination-number crystallography high-throughput site-analysis solid-state
Language:Python 20