Invariant-based visualisation of large crystal datasets.

26^th July 2021, 14:00
Daniel Widdowson
MIF

Abstract

Any solid crystalline material can be represented by a periodic set of points at atomic centres. Crystals or periodic point sets can be distinguished in the strongest possible way up to rigid motion or isometry (a composition of rotations and translations). The talk will discuss continuous isometry invariants that reliably quantify similarities between periodic point sets. These AMD invariants produce distance matrices for any crystal dataset, which may come from Crystal Structure Prediction or be more diverse and include different chemical compositions. Invariant-based distance matrices can be visualised in the form of a tree map showing all crystals connected to their closest neighbours. The AMD invariants are so fast that a map of all 229K molecular organic crystals from the Cambridge Structural Database was produced in less than nine hours on a modest desktop, see the last image in the AMD paper.