Evidence map›Paper›PMID 41104866›Full record

ArticleActa crystallographica. Section A, Foundations and advances2025

Computing the bridge length: the key ingredient in a continuous isometry classification of periodic point sets.

Jonathan McManus, Vitaliy Kurlin

Abstract read
In one paragraph

Article in Acta crystallographica. Section A, Foundations and advances, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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0citing papers in PubMed
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1 · What the graph read from it

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2 · The registry

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3 · Its place in the literature

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0 citing papers in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

2 authors.

Jonathan McManusComputer Science Department and Materials Innovation Factory, University of Liverpool, Liverpool L69 3BX, UK.ORCID 0009-0002-9183-8572
Vitaliy KurlinComputer Science Department and Materials Innovation Factory, University of Liverpool, Liverpool L69 3BX, UK.

Funding

Engineering and Physical Sciences Research Council EP/X018474/1Royal Society APX/R1/231152
6 · The paper itself

Abstract

The fundamental model of any periodic crystal is a periodic set of points at all atomic centres. Since crystal structures are determined in a rigid form, their strongest equivalence is rigid motion (composition of translations and rotations) or isometry (also including reflections). The recent classification of periodic point sets under rigid motion used a complete invariant isoset whose size essentially depends on the bridge length, defined as the minimum `jump' that suffices to connect any points in the given set. We propose a practical algorithm to compute the bridge length of any periodic point set given by a motif of points in a periodically translated unit cell. The algorithm has been tested on a large crystal dataset and is required for an efficient continuous classification of all periodic crystals. The exact computation of the bridge length is a key step to realizing the inverse design of materials from new invariant values.

Indexed as

isometry invariantlabelled quotient graphsperiodic point sets

Identifiers

PMID41104866
PMCPMC12584047

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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.