Utility package to work and operate on periodic lattices an crystal structures
Project description
unitcell
Utility package to work and operate on periodic lattices and crystal structures
About
unitcell is a utility package to work and operate on periodic lattices and
crystal structures.
It was developed in 2008 by Angel Yanguas-Gil 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.
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