PhD Dissertation Proposal Defense: Alexandra Camero Bejarano, Crystal Network Comparison
Content
Speaker
Description
The molecular structure of a crystal comprises a set of atoms, or a motif, arranged infinitely on a lattice. Crystallographic Information Files (CIFs) are commonly used to store crystal data. Determining whether the information in two CIFs represents the same crystal is an open problem. In particular, this happens because there are infinitely many ways to finitely describe a single crystal. In crystallography databases, this means queries looking for ”equivalent” CIFs sometimes return incomplete or incorrect answers. Available comparison tools compare crystal point sets. In contrast, this thesis will use topological information captured by bonds to compare crystal networks. The aim is to contribute theoretical algorithms and software for crystallography applications.
Advisor
Ileana Streinu