A webapp to explore the structures of all complexes and isolated cages constructed by Dr. Marcin Miklitz as part of his PhD. Original data at https://data.hpc.imperial.ac.uk/resolve/?doi=6054. Hosted on the SupraShare platform.
This app is jointly developed by the Jelfs Research Group and the Imperial College Research Software Engineering Team. This repository is based on the SupraShare template.
The data table is generated from the raw data make_index_table.py. This currently uses pymatgen to generate a formulas from the .xyz files and put these into a very simple table. This script can be adapted as needed to generate a more complex table with more useful columns.
The data at https://data.hpc.imperial.ac.uk/resolve/?doi=6054 must be extracted into website/assets/data/ for the download links to work, and for the table to be regenerated using make_index_table.py.