crystal_torture: a crystal tortuosity module¶
crystal_torture is a Python, Fortran and OpenMP crystal structure analysis module. The module contains a set of classes that enable:
- a crystal structure to be converted into a graph for network analysis,
- connected clusters of crystal sites (nodes) to be retrieved and output
- periodicity of connected clusters of crystal sites to be determined
- relative path tortuosity to traverse a crystal within a connected cluster to be calculated for each site
Documentation is here.
Examples are provided in a Jupyter notebook here
Source code is available as a git repository at https://github.com/connorourke/crystal_torture.