Skip to content

Latest commit

 

History

History
15 lines (8 loc) · 1.29 KB

README.md

File metadata and controls

15 lines (8 loc) · 1.29 KB

C60 Cage Data

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.

Development

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.

Editing the table

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.

Data

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.