unitcell

Utility package to work and operate on periodic lattices and crystal structures

Documentation: https://anglyan.github.io/unitcell/

About

unitcell is a utility package to work and operate on periodic lattices and crystal structures. It was originally developed in 2008 as a helper tool, and it has been recently updated to work with Python 3.0 and higher.

unitcell it is not intended to be a full-fledged crystallographic package. For instance, it does not support CIF files. Its main purpose is to generate and operate in arbitrary lattice, to carry out common tasks such as:

• Create periodic lattices and export them as XYZ files for visualization.
• Customize the visible points to visualize features such as steps or vacancies.
• Compute pair distribution functions for each site and extract neightbor lists.
• Compute crystallographic directions and crystal plane orientations.
• Generate graph structures for kinetic Monte Carlo simulations.

Status

unitcell is still in development and in process of being updated after a few years in a drawer.

unitcell is licensed through the BSD licence.