crystallography

There are 10 repositories under crystallography topic.

tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
388
mtex-toolbox / mtex
MTEX is a free Matlab toolbox for quantitative texture analysis. Homepage:
matlab mtex ebsd texture-analysis crystallography orientation-maps xrd pole-figures
Language:MATLAB 291
MaterSim / PyXtal
A code to generate atomic structure with symmetry
2d-materials crystallography nanoparticles symmetry
Language:Python 270
project-gemmi / gemmi
macromolecular crystallography library and utilities
cif mmcif crystallography protein-structure molecular-structures ccp4 pdb-files structural-biology mtz
Language:C++ 231
cctbx / cctbx_project
Computational Crystallography Toolbox
crystallography cctbx phenix cryo-em
Language:Python 227
AvtechScientific / ASL
Advanced Simulation Library - hardware accelerated multiphysics simulation platform.
computational-fluid-dynamics computer-aided-engineering crystallography design-space-exploration gpgpu high-performance-computing image-guided-surgery scientific-computing virtual-sensing
Language:C++ 223
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.
crystal-structure crystallography diffraction-simulations transmission-electron-microscopy x-ray-diffraction
Language:C# 119
hackingmaterials / robocrystallographer
Automatic generation of crystal structure descriptions.
crystal-structure crystallography materials-science
Language:Python 103
pyxem / orix
Analysing crystal orientations and symmetry in Python
quaternion numpy python orientation crystallography texture
Language:Python 82
xiaohang007 / SLICES
SLICES: An Invertible, Invariant, and String-based Crystal Representation [2023, Nature Communications] MatterGPT
crystallography deep-learning machine-learning materials-informatics materials-science smiles crystal representation
Language:Python 76
dials / dials
Diffraction Integration for Advanced Light Sources
cpp crystallography python
Language:Python 75
oekosheri / GB_code
A grain boundary generation code
linear-algebra crystallography high-throughput-computing grain-boundaries python
Language:Python 56
douweschulte / pdbtbx
A library to open/edit/save (crystallographic) Protein Data Bank (PDB) and mmCIF files in Rust.
crystallography rust rust-crate pdb pdb-parser pdbx-files scientific atoms mmcif
Language:Rust 54
wojdyr / debyer
Debye's scattering equation & other analysis of atomistic models.
atomistic-models debye-scattering-equation crystallography saxs
Language:C++ 50
hungpham2017 / mcu
Modeling and Crystallographic Utilities
band-structure crystallography dos vasp wavefunction
Language:Python 45
spglib / spgrep
On-the-fly generator of space-group irreducible representations
crystallography group-theory irreducible-representations materials-science python representation-theory
Language:Python 45
LaurentRDC / crystals
Data structures, algorithms, and parsing for crystallography
crystallography python3 materials-science bioinformatics indexing-algorithms crystal-structure
Language:Python 43
symd
whitead / symd
N-Dimensional MD engine with symmetry group constraints written in C
molecular-dynamics symmetry crystallography python c
Language:Jupyter Notebook 43
heprom / pymicro
A Python package to work with material microstructures and 3d data sets
materials-science crystallography 3d
Language:Python 42
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.
crystallography hacktoberfest pxrd python rietveld rietveld-refinement xray-diffraction xrd
Language:Python 38
uglymol / uglymol
Macromolecular viewer for crystallographers (WebGL)
ccp4 crystallography electron-density macromolecular-crystallography molecular-graphics webgl
Language:JavaScript 38
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 37
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 materials-science python
Language:Python 35
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 33
zyth0s / SciAlgs.jl
Fundamental scientific algorithms in Julia
julia chemistry physics quantum-chemistry astronomy simulation crystallography electronic-structure scientific-computing
Language:Jupyter Notebook 32
rs-station / reciprocalspaceship
Tools for exploring reciprocal space
crystallography xray xray-diffraction pandas
Language:Python 29
privateer
glycojones / privateer
The Swiss Army knife for carbohydrate structure validation, refinement and analysis
crystallography cryoem carbohydrates glycosylation validation refinement ccp4 ccp-em ccp4i2 clipper snfg svg york
Language:C++ 26
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
data-science materials-platform materials-informatics materials-science materials crystal-structure crystallography phase-diagram phase-diagrams calphad mpds-api mpds-platform
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
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
tilde-lab / cifplayer
Minimalistic and fast HTML5 visualization of chemical structures in CIF, POSCAR, and OPTIMADE formats
poscar cif symmetry threejs crystal-structure crystallography cifs optimade
Language:TypeScript 21
chmpy
peterspackman / chmpy
Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python
crystallography descriptor descriptor-learning electron-density hirshfeld-surface isosurface machine-learning-library promolecule
Language:Python 19
xia2 / xia2
An expert system for automated reduction of X-ray diffraction data from macromolecular crystals
crystallography
Language:Python 19
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 18
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 18

crystallography

tilde-lab / awesome-materials-informatics

mtex-toolbox / mtex

MaterSim / PyXtal

project-gemmi / gemmi

cctbx / cctbx_project

AvtechScientific / ASL

seto77 / ReciPro

hackingmaterials / robocrystallographer

pyxem / orix

xiaohang007 / SLICES

dials / dials

oekosheri / GB_code

douweschulte / pdbtbx

wojdyr / debyer

hungpham2017 / mcu

spglib / spgrep

LaurentRDC / crystals

whitead / symd

heprom / pymicro

andrewrgarcia / powerxrd

uglymol / uglymol

by256 / icsg3d

sparks-baird / xtal2png

AdvancedPhotonSource / GSAS-II

zyth0s / SciAlgs.jl

rs-station / reciprocalspaceship

glycojones / privateer

mpds-io / mpds-api

Stianpr20 / MaXrd

blokhin / cif-js-engines

dwiddo / average-minimum-distance

tilde-lab / cifplayer

peterspackman / chmpy

xia2 / xia2

bobleesj / cifkit

singularitti / Spglib.jl