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cs.CG2025★ 3 cited
Pointwise Distance Distributions for detecting near-duplicates in large materials databases
Daniel Widdowson, Vitaliy Kurlin
Many real objects are modeled as discrete sets of points, such as corners or other salient features. For our main applications in chemistry, points represent atomic centers in a mo…
cs.CG2025
Higher-order, generically complete, continuous, and polynomial-time isometry invariants of periodic sets
Daniel E Widdowson, Vitaliy A Kurlin
Periodic point sets model all solid crystalline materials (crystals) whose atoms can be considered zero-sized points with or without atomic types. This paper addresses the fundamen…