Crystal Structure Python Packages

robocrys

Automatic generation of crystal structure descriptions.

crystals

Data structures, algorithms, and parsing for crystallography

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.

mpds-client

MPDS API client library in Python

wyckoff

A package for working with Wyckoff positions in crystallography

pycrystal

Utilities for ab initio modeling suite CRYSTAL

artemis-materials

Fortran code for generating and predicting interfaces between two crystals.

crystalmaths

Package for indexing the zone axis of a high res TEM image

tilde

Materials informatics framework for ab initio data repositories