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project-gemmi
gemmi

macromolecular crystallography library and utilities

799K 348 57
MaterSim
pyxtal

A code to generate atomic structure with symmetry

614K 368 81
hackingmaterials
robocrys

Automatic generation of crystal structure descriptions.

137K 134 35
LaurentRDC
crystals

Data structures, algorithms, and parsing for crystallography

7K 54 11
peterspackman
chmpy

Spherical harmonic shape descriptors, promolecule densities, isosurfaces and Hirshfeld surfaces in python

5K 28 3
rs-station
reciprocalspaceship

Tools for exploring reciprocal space

5K 37 14
cctbx
cctbx-base

Computational Crystallography Toolbox

4K 284 137
dkratzert
shelxfile

A parser and editor for SHELXL files.

4K 14 1
bjmorgan
hofmann

A modern Python reimagining of the XBS ball-and-stick crystal structure viewer

4K 8 0
SHDShim
peakpo

X-ray diffraction data analysis for high pressure and high temperature experiments

2K 20 3
dkratzert
finalcif

CIF file editor

2K 20 4
DeloneCommons
pyvoro2

Python bindings for Voro++ with 2D/3D Voronoi and power/Laguerre tessellations, periodic topology utilities, and inverse power fitting.

2K 1 0
dwiddo
average-minimum-distance

Descriptors (isometry invariants) of crystals based on geometry.

2K 39 1
spglib
spgrep

On-the-fly generator of space-group irreducible representations

2K 57 7
dkratzert
structurefinder

A crystal structure finder written in PyQt5 and Python3

1K 15 0
gemmology-dev
gemmology-crystal-geometry

3D geometry engine for crystals, twins, and habits

1K 0 0
nicoratel
pdfanalysis

Automated PDF structure analysis for nanoparticles

1K 0 0
rs-station
meteor-maps

bringing you the best difference maps

955 8 2
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.

948 71 10
Shellywell123
pycrystallography

Python 3 package for illustrating crystallography

915 7 0
fgjorup
plaid-xrd

plaid is a simple visualization tool intended to quickly evaluate azimuthally integrated powder diffraction data

838 2 0
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.

727 39 3
cathylinlin
pysymmetry

Python库:描述对称性并实现其在物理学中的应用

659 15 1
MGurbisz
cif2dist

CIF2Dist is a python application to calculate the number and distance of coordination spheres of atoms in a lattice based on a cif.

658 2 0
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