11. Crystal Structure Graphs

Graphs are a powerful way to represent materials. Atoms as nodes, bonds as edges and much more! This video discusses the basic premise of how to represent a crystal structure as a graph, why sparse connections could offer additional, unique information, and how we could encode information into the graph taking into account centralities, clustering, motifs and more.

Check out the whole materials informatics series at    • Materials Informatics   with workbooks and course notes available at https://github.com/sp8rks/MaterialsIn...

0:00 why graphs?
1:30 molecules and crystals as graphs
4:10 finding edges in crystal graph networks (sparse vs fully connected)
10:25 loss of information in fully connected graphs
14:05 computational cost of graphs
15:30 simpler graph networks