Algorithms for continuous metrics on periodic crystals

Publication date 30 May 2022

Lattices and convex bodies in (n) dimensions (aspects of discrete geometry) (52C07) Euclidean analytic geometry (51N20) General theory of distance geometry (51K05) Rigidity and flexibility of structures (aspects of discrete geometry) (52C25)

Abstract: Periodic point sets model all solid crystalline materials (crystals) whose structures are determined in a rigid form. The emergent area of Periodic Geometry classifies periodic point sets up to rigid motion or isometry preserving inter-point distances. The first result is a polynomial-time algorithm distinguishing all periodic point sets up to isometry in any dimension. Noisy measurements motivate the problem to compute a metric satisfying all metric axioms and continuity under perturbations. All past metrics on finite sets including the bottleneck distance are discontinuous for periodic point sets. The second result is a polynomial-time algorithm approximating new continuous metrics on periodic point sets with a small factor in low dimensions. The proofs develop new tools such as a boundary-tolerant metric applicable to other data ambiguity problems. The isometry invariants and metrics detected unexpected duplicates in the Cambridge Structural Database.

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