We acknowledge Bond order analysis code for the inspiration and the base for what later grew to be pyscal. We are also thankful to the developers of Voro++ and pybind11 for developing the great tools that we could use in pyscal.

We are grateful to Alberto Ferrari, Abril Azócar Guzmán, Matteo Rinaldi and Yanyan Liang for helping with testing the code and providing valuable feedback. We also thank Mahesh Prasad for the helpful discussions in the implementation of this module.

Sarath Menon acknowledges a scholarship from the International Max Planck Research School for Interface Controlled Materials for Energy Conversion, and is grateful for the help and support received during the E-CAM High Throughput Computing ESDW held in Turin in 2018 and 2019. The authors acknowledge support by the Mexican National Council for Science and Technology (CONACYT) through project 232090 and by the German Research Foundation (DFG) through project 262052203.

This module was developed at the Interdisciplinary Centre for Advanced Materials Simulation, at the Ruhr University Bochum, Germany.