Crystallography Python Packages

pyxtal

A code to generate atomic structure with symmetry

1.3M 370 81

gemmi

macromolecular crystallography library and utilities

642K 353 58

robocrys

Automatic generation of crystal structure descriptions.

121K 134 35

hbat

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

30K 8 2

chmpy

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

7K 28 4

crystals

Data structures, algorithms, and parsing for crystallography

7K 54 11

ad-hoc-diffractometer

Multi-circle diffractometer geometry and related calculations

6K 0 0

reciprocalspaceship

Tools for exploring reciprocal space

6K 38 14

cctbx-base

Computational Crystallography Toolbox

5K 285 139

shelxfile

A parser and editor for SHELXL files.

4K 14 1

finalcif

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

3K 20 4

peakpo

X-ray diffraction analysis for high pressure science

2K 20 3

average-minimum-distance

Descriptors (isometry invariants) of crystals based on geometry.

2K 39 1

spgrep

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

2K 57 7

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.

2K 8 0

structurefinder

A crystal structure finder written in PyQt5 and Python3

1K 15 0

pyvoro2

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

1K 3 1

meteor-maps

denoise crystallographic difference maps

1K 8 2