Visualising crystal structures from the ICSD by the Crystal Geomap.

28^th November 2025, 13:00
Daniel Widdowson
MIF

Abstract

Crystal structures are determined in a rigid form, so their strongest equivalence is rigid motion (a composition of translations and rotations). After a crystal structure was defined as an equivalence class of all crystals that can be exactly matched by rigid motion, the work towards a new continuous classification of crystal structures started with the simplest and ultra-fast invariants based on average inter-atomic distances. The Crystal Geomap uses these invariants to visualize any materials database. The talk will focus on the ICSD, which has many linear clusters, in addition to expected dense spots (structure types), even after normalization. Key references: MATCH 2022, CGD 2024, SR 2025, SIAP 2026. This seminar is an open-table discussion without recording to encourage more informal questions and comments.