Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en Himanen, Lauri Rinke, Patrick Foster, Adam Stuart 2018-10-16T08:56:18Z 2018-10-16T08:56:18Z 2018-12-01
dc.identifier.citation Himanen , L , Rinke , P & Foster , A S 2018 , ' Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials ' npj Computational Materials , vol 4 , no. 1 , 52 , pp. 1-10 . DOI: 10.1038/s41524-018-0107-6 en
dc.identifier.issn 2057-3960
dc.identifier.other PURE UUID: b04fb191-2c0a-474b-85a2-dd0b6c75400e
dc.identifier.other PURE ITEMURL:
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dc.description | openaire: EC/H2020/676580/EU//NoMaD
dc.description.abstract Automated and verifiable structural classification for atomistic structures is becoming necessary to cope with the vast amount of information stored in various computational materials databases. Here we present a general recursive scheme for the structural classification of atomistic systems and introduce a structural materials map that can be used to organize the materials structure genealogy. We also introduce our implementation for the automatic classification of two-dimensional structures, especially focusing on surfaces and 2D materials. This classification procedure can automatically determine the dimensionality of a structure, further categorize the structure as a surface or a 2D material, return the underlying unit cell and also identify the outlier atoms, such as adsorbates. The classification scheme does not require explicit search patterns and works even in the presence of defects and dislocations. The classification is tested on a wide variety of atomistic structures and provides a high-accuracy determination for all of the returned structural properties. A software implementation of the classification algorithm is freely available with an open-source license. en
dc.format.extent 1-10
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation info:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD
dc.relation.ispartofseries npj Computational Materials en
dc.relation.ispartofseries Volume 4, issue 1 en
dc.rights openAccess en
dc.subject.other Modelling and Simulation en
dc.subject.other Materials Science(all) en
dc.subject.other Mechanics of Materials en
dc.subject.other Computer Science Applications en
dc.subject.other 114 Physical sciences en
dc.title Materials structure genealogy and high-throughput topological classification of surfaces and 2D materials en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Department of Applied Physics
dc.contributor.department Surfaces and Interfaces at the Nanoscale
dc.subject.keyword Modelling and Simulation
dc.subject.keyword Materials Science(all)
dc.subject.keyword Mechanics of Materials
dc.subject.keyword Computer Science Applications
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201810165390
dc.identifier.doi 10.1038/s41524-018-0107-6
dc.type.version publishedVersion

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