Crystallography Python Packages

gemmi

macromolecular crystallography library and utilities

pyxtal

A code to generate atomic structure with symmetry

robocrys

Automatic generation of crystal structure descriptions.

crystals

Data structures, algorithms, and parsing for crystallography

chmpy

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

reciprocalspaceship

Tools for exploring reciprocal space

cctbx-base

Computational Crystallography Toolbox

shelxfile

A parser and editor for SHELXL files.

hofmann

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

peakpo

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

pyvoro2

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

average-minimum-distance

Descriptors (isometry invariants) of crystals based on geometry.

finalcif

CIF file editor

spgrep

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

structurefinder

A crystal structure finder written in PyQt5 and Python3

gemmology-crystal-geometry

3D geometry engine for crystals, twins, and habits

pdfanalysis

Automated PDF structure analysis for nanoparticles

meteor-maps

bringing you the best difference maps

pycrystallography

Python 3 package for illustrating crystallography

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.

plaid-xrd

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

xtal2png

Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.

pysymmetry

Python库：描述对称性并实现其在物理学中的应用

cif2dist

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