Authors: Jerry T. Crum, Justin R. Crum

This is a package to automate zeolite structure generation and characterization for computational chemistry.

This package is built around the ASE atoms object, and thus requires installation of ASE, available at: https://wiki.fysik.dtu.dk/ase/install.html.

Ring finding uses graph theory implemented by NetworkX, available at: https://networkx.github.io.

Numpy is also required.

Clone this git repository into your PYTHONPATH (i.e. anaconda3/lib/python3.X/site-packages/), and you are good to go. Also, you can clone this git repository anywhere you want, and then add the location to your PYTHONPATH.

To see how to use each of the modules, please visit examples.

• zse.cation
• zse.cif_tools
• zse.collections
• zse.protonate
• zse.rings
• zse.substitute
• zse.tpairs
• zse.utilities

If there is something you would like to see added to this package, or if you would like to contribute, please email me at [email protected].

Sichi Li, Craig Waitt, Yujia Wang, William Schneider

Jian Ren Lim, Elsa Koninckx

• Center for Innovative and Strategic Transformation of Alkane Resources
• Designing Materials to Revolutionize and Engineer our Future
• Arthur J. Schmitt Leadership Fellowship

This research was supported in part by the Notre Dame Center for Research Computing through access to the HPC clusters.

Many thanks to all the members of the Schneider Group who listened to me present this material over and over again, and provided input into how to make ZSE more useful.