polygon (ring network) discovery from XYZ files.


polypy is a python script to analyze (shortest-path) rings in structures read from xyz-files. It can be used to identify defects in crystal structures or molecules.


Obtain code

The only file required is "polypy", simply download it or clone this repository.

Example use

polypy file.xyz                                 *use default settings*
polypy -s -d0 --pbc "15.0 21.0 12.0" file.xyz   *simplified info file, (d0) inifinite depth search, and periodic boundary conditions*
polypy -h                                       *print standard help*