Crystallography Python Packages

pyxtal

A code to generate atomic structure with symmetry

gemmi

macromolecular crystallography library and utilities

hbat

HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures

robocrys

Automatic generation of crystal structure descriptions.

cctbx-base

Computational Crystallography Toolbox

crystals

Data structures, algorithms, and parsing for crystallography

reciprocalspaceship

Tools for exploring reciprocal space

chmpy

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

peakpo

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

pdfanalysis

Automated PDF structure analysis for metallic nanoparticles

shelxfile

A parser and editor for SHELXL files.

ad-hoc-diffractometer

Multi-circle diffractometer geometry and related calculations

spgrep

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

average-minimum-distance

Descriptors (isometry invariants) of crystals based on geometry.

cdi-stools

Coherent Diffraction Imaging Simulation Tools — BCDI simulation and NN-based phase retrieval

finalcif

A CIF file finalizer for small molecule crystallography with as much automation as possible.

hofmann

Ball-and-stick crystal structure viewer for Python. Publication-quality vector output (SVG, PDF) and trajectory animations (GIF, MP4) via matplotlib, with ASE and pymatgen interoperability.

mofclassifier

A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks

pyvoro2

Python-first 2D/3D Voronoi and power/Laguerre tessellations: unmodified Voro++ bindings for 3D, planar tools, powerfit, diagnostics, and visualization.

spinspg

Python package for detecting spin space group on top of spglib

gemmology-crystal-geometry

3D geometry engine for crystals, twins, and habits

structurefinder

A crystal structure finder written in PyQt5 and Python3

cctbx

Computational Crystallography Toolbox

meteor-maps

bringing you the best difference maps