{"id":"https://openalex.org/W3210438680","doi":"https://doi.org/10.1021/acs.jcim.1c00567","title":"IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns","display_name":"IRA: A Shape Matching Approach for Recognition and Comparison of Generic Atomic Patterns","publication_year":2021,"publication_date":"2021-10-27","ids":{"openalex":"https://openalex.org/W3210438680","doi":"https://doi.org/10.1021/acs.jcim.1c00567","mag":"3210438680","pmid":"https://pubmed.ncbi.nlm.nih.gov/34704748"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00567","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00567","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["arxiv","crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2111.00939","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Miha Gunde","orcid":"https://orcid.org/0000-0003-0894-3233"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I138549579","display_name":"Scuola Internazionale Superiore di Studi Avanzati","ror":"https://ror.org/004fze387","country_code":"IT","type":"education","lineage":["https://openalex.org/I138549579"]},{"id":"https://openalex.org/I17866349","display_name":"Universit\u00e9 F\u00e9d\u00e9rale de Toulouse Midi-Pyr\u00e9n\u00e9es","ror":"https://ror.org/004raaa70","country_code":"FR","type":"education","lineage":["https://openalex.org/I17866349"]},{"id":"https://openalex.org/I190497903","display_name":"Laboratoire d'Analyse et d'Architecture des Syst\u00e8mes","ror":"https://ror.org/03vcm6439","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I190497903","https://openalex.org/I193033237","https://openalex.org/I196454796","https://openalex.org/I205747304","https://openalex.org/I4210095849","https://openalex.org/I4210152422","https://openalex.org/I4210159245","https://openalex.org/I4405258862","https://openalex.org/I4405259414"]},{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]}],"countries":["FR","IT"],"is_corresponding":true,"raw_author_name":"Miha Gunde","raw_affiliation_strings":["CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy","LAAS-CNRS, Universit\u00e9 de Toulouse, CNRS, 7 avenue du Colonel Roche, 31031 Toulouse, France"],"raw_orcid":"https://orcid.org/0000-0003-0894-3233","affiliations":[{"raw_affiliation_string":"CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I138549579"]},{"raw_affiliation_string":"LAAS-CNRS, Universit\u00e9 de Toulouse, CNRS, 7 avenue du Colonel Roche, 31031 Toulouse, France","institution_ids":["https://openalex.org/I17866349","https://openalex.org/I1294671590","https://openalex.org/I190497903"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Nicolas Salles","orcid":null},"institutions":[{"id":"https://openalex.org/I138549579","display_name":"Scuola Internazionale Superiore di Studi Avanzati","ror":"https://ror.org/004fze387","country_code":"IT","type":"education","lineage":["https://openalex.org/I138549579"]},{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Nicolas Salles","raw_affiliation_strings":["CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I138549579"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Anne H\u00e9meryck","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I17866349","display_name":"Universit\u00e9 F\u00e9d\u00e9rale de Toulouse Midi-Pyr\u00e9n\u00e9es","ror":"https://ror.org/004raaa70","country_code":"FR","type":"education","lineage":["https://openalex.org/I17866349"]},{"id":"https://openalex.org/I190497903","display_name":"Laboratoire d'Analyse et d'Architecture des Syst\u00e8mes","ror":"https://ror.org/03vcm6439","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I190497903","https://openalex.org/I193033237","https://openalex.org/I196454796","https://openalex.org/I205747304","https://openalex.org/I4210095849","https://openalex.org/I4210152422","https://openalex.org/I4210159245","https://openalex.org/I4405258862","https://openalex.org/I4405259414"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Anne H\u00e9meryck","raw_affiliation_strings":["LAAS-CNRS, Universit\u00e9 de Toulouse, CNRS, 7 avenue du Colonel Roche, 31031 Toulouse, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"LAAS-CNRS, Universit\u00e9 de Toulouse, CNRS, 7 avenue du Colonel Roche, 31031 Toulouse, France","institution_ids":["https://openalex.org/I17866349","https://openalex.org/I1294671590","https://openalex.org/I190497903"]}]},{"author_position":"last","author":{"id":null,"display_name":"Layla Martin-Samos","orcid":"https://orcid.org/0000-0002-1264-0457"},"institutions":[{"id":"https://openalex.org/I138549579","display_name":"Scuola Internazionale Superiore di Studi Avanzati","ror":"https://ror.org/004fze387","country_code":"IT","type":"education","lineage":["https://openalex.org/I138549579"]},{"id":"https://openalex.org/I4210101608","display_name":"Istituto Officina dei Materiali","ror":"https://ror.org/00yfw2296","country_code":"IT","type":"facility","lineage":["https://openalex.org/I4210101608","https://openalex.org/I4210155236"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Layla Martin-Samos","raw_affiliation_strings":["CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy"],"raw_orcid":"https://orcid.org/0000-0002-1264-0457","affiliations":[{"raw_affiliation_string":"CNR-IOM, Democritos National Simulation Center, Istituto Officina dei Materiali, c/o SISSA, via Bonomea 265, IT-34136 Trieste, Italy","institution_ids":["https://openalex.org/I4210101608","https://openalex.org/I138549579"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I138549579","https://openalex.org/I17866349","https://openalex.org/I190497903","https://openalex.org/I4210101608"],"apc_list":null,"apc_paid":null,"fwci":0.3206,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.50735216,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"61","issue":"11","first_page":"5446","last_page":"5457"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.181099995970726,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.181099995970726,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.1234000027179718,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.09380000084638596,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.5267000198364258},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.521399974822998},{"id":"https://openalex.org/keywords/invariant","display_name":"Invariant (physics)","score":0.49309998750686646},{"id":"https://openalex.org/keywords/geodesic","display_name":"Geodesic","score":0.4814000129699707},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.460099995136261},{"id":"https://openalex.org/keywords/reference-frame","display_name":"Reference frame","score":0.44909998774528503},{"id":"https://openalex.org/keywords/hausdorff-distance","display_name":"Hausdorff distance","score":0.426800012588501},{"id":"https://openalex.org/keywords/rotation","display_name":"Rotation (mathematics)","score":0.4230000078678131},{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.38199999928474426},{"id":"https://openalex.org/keywords/distortion","display_name":"Distortion (music)","score":0.35519999265670776}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5536999702453613},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5267000198364258},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.521399974822998},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.508899986743927},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.49309998750686646},{"id":"https://openalex.org/C165818556","wikidata":"https://www.wikidata.org/wiki/Q213488","display_name":"Geodesic","level":2,"score":0.4814000129699707},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.460099995136261},{"id":"https://openalex.org/C172849965","wikidata":"https://www.wikidata.org/wiki/Q3148875","display_name":"Reference frame","level":3,"score":0.44909998774528503},{"id":"https://openalex.org/C141898687","wikidata":"https://www.wikidata.org/wiki/Q1501997","display_name":"Hausdorff distance","level":2,"score":0.426800012588501},{"id":"https://openalex.org/C74050887","wikidata":"https://www.wikidata.org/wiki/Q848368","display_name":"Rotation (mathematics)","level":2,"score":0.4230000078678131},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.38199999928474426},{"id":"https://openalex.org/C126780896","wikidata":"https://www.wikidata.org/wiki/Q899871","display_name":"Distortion (music)","level":4,"score":0.35519999265670776},{"id":"https://openalex.org/C2779662243","wikidata":"https://www.wikidata.org/wiki/Q970395","display_name":"Shape context","level":3,"score":0.3546000123023987},{"id":"https://openalex.org/C127759330","wikidata":"https://www.wikidata.org/wiki/Q637416","display_name":"Codebook","level":2,"score":0.34880000352859497},{"id":"https://openalex.org/C22789450","wikidata":"https://www.wikidata.org/wiki/Q420904","display_name":"Singular value decomposition","level":2,"score":0.34220001101493835},{"id":"https://openalex.org/C149364088","wikidata":"https://www.wikidata.org/wiki/Q185917","display_name":"Translation (biology)","level":4,"score":0.31540000438690186},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3125999867916107},{"id":"https://openalex.org/C61455927","wikidata":"https://www.wikidata.org/wiki/Q1030529","display_name":"Blossom algorithm","level":3,"score":0.3093000054359436},{"id":"https://openalex.org/C109282560","wikidata":"https://www.wikidata.org/wiki/Q4166054","display_name":"Singular value","level":3,"score":0.3050000071525574},{"id":"https://openalex.org/C5274069","wikidata":"https://www.wikidata.org/wiki/Q2285707","display_name":"Categorical variable","level":2,"score":0.30480000376701355},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.2971000075340271},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.2962000072002411},{"id":"https://openalex.org/C129782007","wikidata":"https://www.wikidata.org/wiki/Q162886","display_name":"Euclidean geometry","level":2,"score":0.29089999198913574},{"id":"https://openalex.org/C191399826","wikidata":"https://www.wikidata.org/wiki/Q326908","display_name":"Hausdorff space","level":2,"score":0.2856000065803528},{"id":"https://openalex.org/C68859911","wikidata":"https://www.wikidata.org/wiki/Q1503724","display_name":"Pattern matching","level":2,"score":0.2847000062465668},{"id":"https://openalex.org/C2776291640","wikidata":"https://www.wikidata.org/wiki/Q2912517","display_name":"Value (mathematics)","level":2,"score":0.273499995470047},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.27320000529289246},{"id":"https://openalex.org/C126042441","wikidata":"https://www.wikidata.org/wiki/Q1324888","display_name":"Frame (networking)","level":2,"score":0.2703000009059906},{"id":"https://openalex.org/C9136319","wikidata":"https://www.wikidata.org/wiki/Q362640","display_name":"Covariant transformation","level":2,"score":0.2676999866962433},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.2646999955177307},{"id":"https://openalex.org/C29081049","wikidata":"https://www.wikidata.org/wiki/Q1364242","display_name":"Image stitching","level":2,"score":0.26420000195503235},{"id":"https://openalex.org/C120174047","wikidata":"https://www.wikidata.org/wiki/Q847073","display_name":"Euclidean distance","level":2,"score":0.25609999895095825},{"id":"https://openalex.org/C207390915","wikidata":"https://www.wikidata.org/wiki/Q1230525","display_name":"Divergence (linguistics)","level":2,"score":0.25519999861717224},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.2533000111579895}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012822","descriptor_name":"Silicon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012822","descriptor_name":"Silicon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012822","descriptor_name":"Silicon Dioxide","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.1c00567","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00567","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:34704748","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34704748","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:arXiv.org:2111.00939","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2111.00939","pdf_url":"https://arxiv.org/pdf/2111.00939","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},{"id":"pmh:oai:HAL:hal-03406717v1","is_oa":false,"landing_page_url":"https://laas.hal.science/hal-03406717","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://pubs.acs.org/doi/10.1021/acs.jcim.1c00567","raw_type":"Journal articles"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2111.00939","is_oa":true,"landing_page_url":"http://arxiv.org/abs/2111.00939","pdf_url":"https://arxiv.org/pdf/2111.00939","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I205783295","host_organization_name":"Cornell University","host_organization_lineage":["https://openalex.org/I205783295"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1911886715","display_name":"A MAGNETO-ELECTRIC LIQUID \u2013 BETTER SENSING","funder_award_id":"899285","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G6102937415","display_name":"Modeling Unconventional Nanoscaled Device FABrication","funder_award_id":"871813","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G7739264507","display_name":null,"funder_award_id":"871813","funder_id":"https://openalex.org/F4320337663","funder_display_name":"H2020 Industrial Leadership"},{"id":"https://openalex.org/G7831107756","display_name":"A MAGNETO-ELECTRIC LIQUID \u2013 BETTER SENSING","funder_award_id":"899285","funder_id":"https://openalex.org/F4320338336","funder_display_name":"H2020 Future and Emerging Technologies"}],"funders":[{"id":"https://openalex.org/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320337663","display_name":"H2020 Industrial Leadership","ror":null},{"id":"https://openalex.org/F4320338336","display_name":"H2020 Future and Emerging Technologies","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":46,"referenced_works":["https://openalex.org/W1963601733","https://openalex.org/W1963676758","https://openalex.org/W1965696122","https://openalex.org/W1965957440","https://openalex.org/W1968420840","https://openalex.org/W1969060127","https://openalex.org/W1986712009","https://openalex.org/W1988874269","https://openalex.org/W1993265270","https://openalex.org/W1993267444","https://openalex.org/W2001193112","https://openalex.org/W2006869700","https://openalex.org/W2027032468","https://openalex.org/W2039709045","https://openalex.org/W2044098525","https://openalex.org/W2047968138","https://openalex.org/W2049584584","https://openalex.org/W2049981393","https://openalex.org/W2051376093","https://openalex.org/W2055542116","https://openalex.org/W2063622629","https://openalex.org/W2069559120","https://openalex.org/W2087212232","https://openalex.org/W2087531125","https://openalex.org/W2094694151","https://openalex.org/W2125696348","https://openalex.org/W2129328464","https://openalex.org/W2134967712","https://openalex.org/W2136567909","https://openalex.org/W2138871907","https://openalex.org/W2139688603","https://openalex.org/W2141461755","https://openalex.org/W2222512263","https://openalex.org/W2588644249","https://openalex.org/W2606116231","https://openalex.org/W2749192660","https://openalex.org/W2914683300","https://openalex.org/W2920214740","https://openalex.org/W2922125264","https://openalex.org/W2953814116","https://openalex.org/W2979626357","https://openalex.org/W3036082239","https://openalex.org/W3127826671","https://openalex.org/W3153114213","https://openalex.org/W4239749705","https://openalex.org/W4256234326"],"related_works":["https://openalex.org/W2607603241","https://openalex.org/W3130853068","https://openalex.org/W2792350695","https://openalex.org/W3120839533","https://openalex.org/W1925241029","https://openalex.org/W2102298087","https://openalex.org/W1982285588","https://openalex.org/W2372984012","https://openalex.org/W2009382932","https://openalex.org/W2052704190"],"abstract_inverted_index":{"We":[0,168],"propose":[1],"a":[2,25,46,56,111,159,188,192,215,230],"versatile,":[3],"parameter-less":[4],"approach":[5,139,174,201],"for":[6,44,86,175,210],"solving":[7],"the":[8,14,52,62,65,100,119,123,153,170,176,204,212],"shape":[9,165],"matching":[10,66,166],"problem,":[11],"specifically":[12],"in":[13,195,220],"context":[15],"of":[16,64,84,152,172,180,191,206],"atomic":[17,20,88,120],"structures":[18,80,181],"when":[19],"assignments":[21,40,121,135],"are":[22,97,106,240],"not":[23],"known":[24],"priori.":[26],"The":[27,42,137,150,234],"algorithm":[28,155],"Iteratively":[29],"suggests":[30],"Rotated":[31],"atom-centered":[32],"reference":[33],"frames":[34],"and":[35,39,77,90,104,178,182,214,226,237],"Assignments":[36],"(iterative":[37],"rotations":[38],"(IRA)).":[41],"frame":[43],"which":[45,196,221],"permutationally":[47],"invariant":[48],"set\u2013set":[49],"distance,":[50,54],"namely,":[51],"Hausdorff":[53],"returns":[55],"minimal":[57],"value":[58,114],"is":[59,69,140,156],"chosen":[60],"as":[61,158],"solution":[63],"problem.":[67],"IRA":[68],"able":[70],"to":[71],"find":[72],"rigid":[73],"rotations,":[74],"reflections,":[75],"translations,":[76],"permutations":[78],"between":[79,99],"with":[81,229],"different":[82],"numbers":[83],"atoms,":[85],"any":[87],"arrangement":[89],"pattern,":[91],"periodic":[92],"or":[93],"not.":[94],"When":[95],"distortions":[96],"present":[98],"structures,":[101,145],"optimal":[102],"rotation":[103],"translation":[105],"found":[107],"by":[108],"further":[109],"applying":[110],"standard":[112],"singular":[113],"decomposition-based":[115],"method.":[116],"To":[117],"compute":[118,223],"under":[122],"one-to-one":[124],"assignment":[125],"constraint,":[126],"we":[127,197,222],"develop":[128],"our":[129,173,200],"own":[130],"algorithm,":[131],"constrained":[132],"shortest":[133],"distance":[134],"(CShDA).":[136],"overall":[138],"extensively":[141],"tested":[142],"on":[143],"several":[144],"including":[146],"distorted":[147],"structural":[148,183],"fragments.":[149],"efficiency":[151],"proposed":[154],"shown":[157],"benchmark":[160,238],"comparison":[161,179],"against":[162],"two":[163,186],"other":[164],"algorithms.":[167],"discuss":[169],"use":[171],"identification":[177],"fragments":[184],"through":[185],"examples:":[187],"replica-exchange":[189],"trajectory":[190],"cyanine":[193],"molecule,":[194],"show":[198],"how":[199],"could":[202],"aid":[203],"exploration":[205],"relevant":[207],"collective":[208],"coordinates":[209],"clustering":[211],"data,":[213],"SiO":[216],"2":[217],"amorphous":[218],"model,":[219],"distortion":[224],"scores,":[225],"compare":[227],"them":[228],"classical":[231],"strain-based":[232],"potential.":[233],"source":[235],"code":[236],"data":[239],"available":[241],"at":[242],"https://github.com/mammasmias/IterativeRotationsAssignments":[243],".":[244]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2021-11-08T00:00:00"}