Pointwise distance distributions of periodic point sets (2108.04798v2)

Abstract: The fundamental model of all solid crystalline materials (periodic crystals) is a periodic set of atomic centers considered up to rigid motion in Euclidean space. The major obstacle to materials discovery was highly ambiguous representations that didn't allow fast and reliable comparisons, and led to numerous (near-) duplicates in all experimental databases. This paper introduces the new invariants that are crystal descriptors without false negatives and are called Pointwise Distance Distributions (PDD). The PDD invariants are numerical matrices with a near-linear time complexity and an exactly computable metric. The strongest theoretical result is generic completeness (absence of false positives) for all finite and periodic sets of points in any dimension. The strength of PDD is demonstrated by 200B+ pairwise comparisons of all 660K+ periodic structures from the world's largest Cambridge Structural Database of 1.17M+ known crystals over two days on a modest desktop.