The Crystal Geomap visualises materials databases in real time.

18^th March 2026, 14:30
Daniel Widdowson
MIF

Abstract

Our rigorously justified invariants of crystals give rise to a continuous space containing all crystals, where the proximity of two crystals does not depend on a choice of unit cell and motif, but whether the two structures can be closely matched atom for atom by isometry [4]. This led us to develop software to visualise this space and be an interface to ultra-fast comparisons of crystals enabled by our invariants [5]. In this talk we will explore unusual “features” of crystal databases such as the ICSD made visible by our depictions of crystal space, examples of nearly identical crystals represented with completely different cells and motifs [6], and a live example of detection of all geometric (near-)duplicates in the ICSD, a calculation which was computationally intractable by existing methods.
[4] O.Anosova, V.Kurlin, M.Senechal. The importance of definitions in crystallography. IUCrJ, v.11(4), p.453-463 (2024).
[5] D.Widdowson, V.Kurlin. Continuous invariant-based maps of the Cambridge Structural Database. Crystal Growth & Design, v.24(13), p.5627–5636 (2024).
[6] D.Widdowson, V.Kurlin. Geographic-style maps with a local novelty distance help navigate the materials space. Scientific Reports, v.15, 27588 (2025).