.. toctree::
   :hidden:
   :caption: Datasets
   :maxdepth: 1

   Model dataset 1 <cg_model_jul2023.rst>
   Starship prediction <starships_mar2025.rst>
   Structure prediction <stru_pred_oct2025.rst>


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 <https://cgexplore.readthedocs.io>`_
* `stk <https://stk.readthedocs.io>`_
* `stko <https://stko-docs.readthedocs.io>`_
* `SpinDry <https://spindry.readthedocs.io>`_
* `OpenMM <https://openmm.org/>`_

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 <https://joss.theoj.org/papers/10.21105/joss.02117>`_.

Viewing locally
---------------

It is possible to edit this repository and view locally the changes before
pushing by following the steps in `chemiscope documentation <https://chemiscope.org/docs/python/sphinx.html#viewing-a-documentation-locally>`_.


Publications and datasets
-------------------------

* `Systematic exploration of accessible cage topologies (July 2023) <cg_model_jul2023.html>`_

* `Scanning forcefield parameters of starships (March 2025) <starships_mar2025.html>`_

* `Unbiased structure prediction of sophisticated cage structures (October 2025) <stru_pred_oct2025.html>`_

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 <https://tarziaresearchgroup.github.io>`_.