Crystallography Python Packages

gemmi

macromolecular crystallography library and utilities

pyxtal

A code to generate atomic structure with symmetry

spgrep

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

hbat

HBAT 2: A Python Package to analyse Hydrogen Bonds and Other Non-covalent Interactions in Macromolecular Structures https://hbat-web.abhishek-tiwari.com

robocrys

Automatic generation of crystal structure descriptions.

cctbx-base

Computational Crystallography Toolbox

chmpy

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

shelxfile

A parser and editor for SHELXL files.

reciprocalspaceship

Tools for exploring reciprocal space

average-minimum-distance

Descriptors (isometry invariants) of crystals based on geometry.

ad-hoc-diffractometer

Multi-circle diffractometer geometry and related calculations

finalcif

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

probixi

Self-Calibrating Probabilistic Peak Detection for Serial X-Ray Crystallography

cristma

CrIStMa — Crystallographic Infrastructure for Structures and Materials. Beta · Python 3.11+ · NumPy-only scientific library.

spinspg

Python package for detecting spin space group on top of spglib

crystals

Data structures, algorithms, and parsing for crystallography

pyvoro2

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

reverse-monte-carlo

C++23 Reverse Monte Carlo for atomic structure refinement against PDF g(r) / S(Q) and ADF data, with mcSQS special quasirandom structure generation

structurefinder

A crystal structure finder written in PyQt5 and Python3

peakpo

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

powerxrd

Small, readable, cubic-first powder XRD refinement core in Python.

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.

chemistrykit

See the equations of chemistry at work: a Python toolkit for learning and teaching computational chemistry across 14 domains, built on numpy/scipy

xrdkit

Python toolkit for X-ray diffraction analysis of ceramics: plotting with hkl labels, peak finding, indexing, lattice refinement, phase identification and Rietveld refinement through GSAS-II