Resolving the data ambiguity for periodic crystals.

18^th March 2026, 14:00
Vitaliy Kurlin
MIF

Abstract

The discontinuity of cell-based representations of periodic crystals under almost any noise has been known theoretically and experimentally at least since 1965. As a result, major materials databases accumulated thousands of near-duplicate structures that could not be recognized by any past tools [1]. The latest example is the correction of the A-lab paper in Nature [2], where almost all words “novel” and “discovery” were crossed out. We will present a rigorously justified approach to uniquely identifying the atomic structure of any periodic crystal by complete, continuous and fast geometric codes [3].
[1] D.Chawla. C&EN news, https://cen.acs.org/research-integrity/Duplicate-structures-haunt-crystallography-databases/103/web/2025/12.
[2] N.Szymanski et al. Author Correction: An autonomous laboratory for the accelerated synthesis of inorganic materials. Nature (2026), https://static-content.springer.com/esm/art%3A10.1038%2Fs41586-025-09992-y/MediaObjects/41586_2025_9992_MOESM1_ESM.pdf.
[3] D.Widdowson, V.Kurlin. Resolving the data ambiguity for periodic crystals. NeurIPS 2022, v.35, p.24625-2463. Extended version to appear in SIAM J Appl. Math. 2026, https://arxiv.org/abs/2108.04798.