Overview

In this repository, I host the toy and coarse-grained models I have developed over the years.

GitHub: https://github.com/andrewtarzia/cgmodels

Everything shown here is built with a combination of:

• cgx

• stk

• stko

• SpinDry

• OpenMM

For helping with this, I must thank G. Fraux (@Luthaf), M. Ceriotti and the Cerrioti group. Here is a link to their paper on chemiscope.

Viewing locally

It is possible to edit this repository and view locally the changes before pushing by following the steps in chemiscope documentation.

Publications and datasets

• Systematic exploration of accessible cage topologies (July 2023)

• Scanning forcefield parameters of starships (March 2025)

• Unbiased structure prediction of sophisticated cage structures (October 2025)

Acknowledgements

Funded by the European Union - Next Generation EU, Mission 4 Component 1 CUP E13C22002930006.

This work is now developed as part of the Tarzia Research Group at the University of Birmingham.