{"id":"https://openalex.org/W2794734139","doi":"https://doi.org/10.1021/acs.jcim.8b00279","title":"Vibrational Properties of Metastable Polymorph Structures by Machine Learning","display_name":"Vibrational Properties of Metastable Polymorph Structures by Machine Learning","publication_year":2018,"publication_date":"2018-10-10","ids":{"openalex":"https://openalex.org/W2794734139","doi":"https://doi.org/10.1021/acs.jcim.8b00279","mag":"2794734139","pmid":"https://pubmed.ncbi.nlm.nih.gov/30351054"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00279","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00279","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":"preprint","indexed_in":["arxiv","crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/1803.09827","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5083430958","display_name":"Fleur Legrain","orcid":"https://orcid.org/0000-0003-2821-8696"},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Fleur Legrain","raw_affiliation_strings":["CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France"],"raw_orcid":"https://orcid.org/0000-0003-2821-8696","affiliations":[{"raw_affiliation_string":"CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]},{"raw_affiliation_string":"CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027398903","display_name":"Ambroise van Roekeghem","orcid":"https://orcid.org/0000-0003-2679-3072"},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Ambroise van Roekeghem","raw_affiliation_strings":["CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]},{"raw_affiliation_string":"CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006314784","display_name":"Stefano Curtarolo","orcid":"https://orcid.org/0000-0003-0570-8238"},"institutions":[{"id":"https://openalex.org/I170897317","display_name":"Duke University","ror":"https://ror.org/00py81415","country_code":"US","type":"education","lineage":["https://openalex.org/I170897317"]},{"id":"https://openalex.org/I2800875726","display_name":"Fritz Haber Institute of the Max Planck Society","ror":"https://ror.org/03k9qs827","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I2800875726"]}],"countries":["DE","US"],"is_corresponding":false,"raw_author_name":"Stefano Curtarolo","raw_affiliation_strings":["Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States","Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin-Dahlem, Germany","Department of Mechanical Engineering and Materials Science, Duke University","Theory, Fritz Haber Institute, Max Planck Society"],"raw_orcid":"https://orcid.org/0000-0003-0570-8238","affiliations":[{"raw_affiliation_string":"Department of Mechanical Engineering and Materials Science, Duke University, Durham, North Carolina 27708, United States","institution_ids":["https://openalex.org/I170897317"]},{"raw_affiliation_string":"Fritz-Haber-Institut der Max-Planck-Gesellschaft, 14195 Berlin-Dahlem, Germany","institution_ids":["https://openalex.org/I2800875726"]},{"raw_affiliation_string":"Department of Mechanical Engineering and Materials Science, Duke University","institution_ids":["https://openalex.org/I170897317"]},{"raw_affiliation_string":"Theory, Fritz Haber Institute, Max Planck Society","institution_ids":["https://openalex.org/I2800875726"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051115860","display_name":"Jes\u00fas Carrete","orcid":"https://orcid.org/0000-0003-0971-1098"},"institutions":[{"id":"https://openalex.org/I145847075","display_name":"TU Wien","ror":"https://ror.org/04d836q62","country_code":"AT","type":"education","lineage":["https://openalex.org/I145847075"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Jes\u00fas Carrete","raw_affiliation_strings":["Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria","Institute of Materials Chemistry, TU Wien, A-1060, Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0003-0971-1098","affiliations":[{"raw_affiliation_string":"Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria","institution_ids":["https://openalex.org/I145847075"]},{"raw_affiliation_string":"Institute of Materials Chemistry, TU Wien, A-1060, Vienna, Austria","institution_ids":["https://openalex.org/I145847075"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047162823","display_name":"Georg K. H. Madsen","orcid":"https://orcid.org/0000-0001-9844-9145"},"institutions":[{"id":"https://openalex.org/I145847075","display_name":"TU Wien","ror":"https://ror.org/04d836q62","country_code":"AT","type":"education","lineage":["https://openalex.org/I145847075"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Georg K. H. Madsen","raw_affiliation_strings":["Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria","Institute of Materials Chemistry, TU Wien, A-1060, Vienna, Austria"],"raw_orcid":"https://orcid.org/0000-0001-9844-9145","affiliations":[{"raw_affiliation_string":"Institute of Materials Chemistry, TU Wien, A-1060 Vienna, Austria","institution_ids":["https://openalex.org/I145847075"]},{"raw_affiliation_string":"Institute of Materials Chemistry, TU Wien, A-1060, Vienna, Austria","institution_ids":["https://openalex.org/I145847075"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043127515","display_name":"Natalio Mingo","orcid":"https://orcid.org/0000-0001-8093-0512"},"institutions":[{"id":"https://openalex.org/I2738703131","display_name":"Commissariat \u00e0 l'\u00c9nergie Atomique et aux \u00c9nergies Alternatives","ror":"https://ror.org/00jjx8s55","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131"]},{"id":"https://openalex.org/I3019244752","display_name":"Laboratoire d\u2019Innovation pour les Technologies des \u00c9nergies Nouvelles et les nanomat\u00e9riaux","ror":"https://ror.org/01mbz8562","country_code":"FR","type":"government","lineage":["https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I3019244752","https://openalex.org/I4210127723"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Natalio Mingo","raw_affiliation_strings":["CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France"],"raw_orcid":"https://orcid.org/0000-0001-8093-0512","affiliations":[{"raw_affiliation_string":"CEA, LITEN, 17 Rue des Martyrs, 38054 Grenoble, France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]},{"raw_affiliation_string":"CEA , LITEN , 17 Rue des Martyrs , 38054 Grenoble , France","institution_ids":["https://openalex.org/I3019244752","https://openalex.org/I2738703131"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5043127515"],"corresponding_institution_ids":["https://openalex.org/I2738703131","https://openalex.org/I3019244752"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.02916317,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"58","issue":"12","first_page":"2460","last_page":"2466"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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":0.9998000264167786,"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/T12646","display_name":"Inorganic Fluorides and Related Compounds","score":0.992900013923645,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12557","display_name":"Inorganic Chemistry and Materials","score":0.9922000169754028,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic 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/metastability","display_name":"Metastability","score":0.8207603693008423},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.7552287578582764},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.651418924331665},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.5698807239532471},{"id":"https://openalex.org/keywords/force-constant","display_name":"Force constant","score":0.5367438197135925},{"id":"https://openalex.org/keywords/phonon","display_name":"Phonon","score":0.4673975110054016},{"id":"https://openalex.org/keywords/ab-initio-quantum-chemistry-methods","display_name":"Ab initio quantum chemistry methods","score":0.4311193823814392},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.4161168932914734},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3648602366447449},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3550921380519867},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.34514838457107544},{"id":"https://openalex.org/keywords/molecular-physics","display_name":"Molecular physics","score":0.34270280599594116},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.3157951235771179},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3039761185646057},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2865506410598755},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2775225043296814},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.22733697295188904},{"id":"https://openalex.org/keywords/condensed-matter-physics","display_name":"Condensed matter physics","score":0.19782930612564087},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.16744044423103333},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.14019200205802917}],"concepts":[{"id":"https://openalex.org/C89464430","wikidata":"https://www.wikidata.org/wiki/Q849516","display_name":"Metastability","level":2,"score":0.8207603693008423},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.7552287578582764},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.651418924331665},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.5698807239532471},{"id":"https://openalex.org/C2992321928","wikidata":"https://www.wikidata.org/wiki/Q170282","display_name":"Force constant","level":3,"score":0.5367438197135925},{"id":"https://openalex.org/C24169881","wikidata":"https://www.wikidata.org/wiki/Q186608","display_name":"Phonon","level":2,"score":0.4673975110054016},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.4311193823814392},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.4161168932914734},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3648602366447449},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3550921380519867},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.34514838457107544},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.34270280599594116},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.3157951235771179},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3039761185646057},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2865506410598755},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2775225043296814},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.22733697295188904},{"id":"https://openalex.org/C26873012","wikidata":"https://www.wikidata.org/wiki/Q214781","display_name":"Condensed matter physics","level":1,"score":0.19782930612564087},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.16744044423103333},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.14019200205802917}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008422","descriptor_name":"Materials Testing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008422","descriptor_name":"Materials Testing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008422","descriptor_name":"Materials Testing","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":6,"locations":[{"id":"doi:10.1021/acs.jcim.8b00279","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00279","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:30351054","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30351054","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:1803.09827","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1803.09827","pdf_url":"https://arxiv.org/pdf/1803.09827","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:pure.mpg.de:item_3021704","is_oa":true,"landing_page_url":"http://hdl.handle.net/21.11116/0000-0002-CF84-0","pdf_url":"https://hdl.handle.net/21.11116/0000-0003-85AF-2","source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"info:eu-repo/semantics/article"},{"id":"mag:2794734139","is_oa":true,"landing_page_url":"https://arxiv.org/pdf/1803.09827","pdf_url":null,"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":"arXiv (Cornell University)","raw_type":null},{"id":"doi:10.48550/arxiv.1803.09827","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.1803.09827","pdf_url":null,"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":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:1803.09827","is_oa":true,"landing_page_url":"http://arxiv.org/abs/1803.09827","pdf_url":"https://arxiv.org/pdf/1803.09827","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":[{"id":"https://metadata.un.org/sdg/15","score":0.47999998927116394,"display_name":"Life in Land"}],"awards":[{"id":"https://openalex.org/G4388637050","display_name":null,"funder_award_id":"N00014-15-1-2863","funder_id":"https://openalex.org/F4320306078","funder_display_name":"U.S. Department of Defense"},{"id":"https://openalex.org/G6551338534","display_name":null,"funder_award_id":"MA 5487/4-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G751513852","display_name":null,"funder_award_id":"ANR-14-MERA-0003-03","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8506554144","display_name":null,"funder_award_id":"N00014-15-1-2863","funder_id":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research"},{"id":"https://openalex.org/G8687045321","display_name":"Integrated Cobinatorial control of Electrical and Thermal transport properties in Silicide","funder_award_id":"ANR-14-MERA-0003","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8876996369","display_name":null,"funder_award_id":"N00014","funder_id":"https://openalex.org/F4320337345","funder_display_name":"Office of Naval Research"}],"funders":[{"id":"https://openalex.org/F4320306078","display_name":"U.S. Department of Defense","ror":"https://ror.org/0447fe631"},{"id":"https://openalex.org/F4320308269","display_name":"Alexander von Humboldt-Stiftung","ror":"https://ror.org/012kf4317"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320322434","display_name":"Max-Planck-Gesellschaft","ror":"https://ror.org/01hhn8329"},{"id":"https://openalex.org/F4320337345","display_name":"Office of Naval Research","ror":"https://ror.org/00rk2pe57"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2794734139.pdf","grobid_xml":"https://content.openalex.org/works/W2794734139.grobid-xml"},"referenced_works_count":39,"referenced_works":["https://openalex.org/W617139115","https://openalex.org/W1480376833","https://openalex.org/W1550186202","https://openalex.org/W1678620623","https://openalex.org/W1975172861","https://openalex.org/W1975997599","https://openalex.org/W1979544533","https://openalex.org/W1992985800","https://openalex.org/W1998260904","https://openalex.org/W1999640128","https://openalex.org/W2007395042","https://openalex.org/W2007785745","https://openalex.org/W2024330948","https://openalex.org/W2030976617","https://openalex.org/W2064814369","https://openalex.org/W2073277935","https://openalex.org/W2074688179","https://openalex.org/W2117363206","https://openalex.org/W2123306226","https://openalex.org/W2124820885","https://openalex.org/W2128873947","https://openalex.org/W2134329894","https://openalex.org/W2146600796","https://openalex.org/W2152152303","https://openalex.org/W2167983878","https://openalex.org/W2225949634","https://openalex.org/W2230728100","https://openalex.org/W2278970271","https://openalex.org/W2346926729","https://openalex.org/W2415426395","https://openalex.org/W2551323975","https://openalex.org/W2551826627","https://openalex.org/W2555454925","https://openalex.org/W2592218590","https://openalex.org/W2593838212","https://openalex.org/W2600236415","https://openalex.org/W2650911154","https://openalex.org/W2761476377","https://openalex.org/W2801006326"],"related_works":["https://openalex.org/W2963529891","https://openalex.org/W2021068311","https://openalex.org/W2073900705","https://openalex.org/W1992014855","https://openalex.org/W2019509723","https://openalex.org/W2796993212","https://openalex.org/W2034427737","https://openalex.org/W2765342358","https://openalex.org/W1978054582","https://openalex.org/W2035061119","https://openalex.org/W3122772897","https://openalex.org/W2796331587","https://openalex.org/W2998518201","https://openalex.org/W2128602813","https://openalex.org/W2063157790","https://openalex.org/W2095199849","https://openalex.org/W2036778325","https://openalex.org/W2074180610","https://openalex.org/W2012677187","https://openalex.org/W1988747608"],"abstract_inverted_index":{"Despite":[0],"vibrational":[1,53,122,125],"properties":[2,21,54],"being":[3],"critical":[4],"for":[5,89,105,141],"the":[6,41,60,90,101,132,142],"ab":[7,27,133],"initio":[8,28,134],"prediction":[9],"of":[10,22,49,62,79,86,145],"finite-temperature":[11],"stability":[12,146],"as":[13,15],"well":[14,130],"thermal":[16],"conductivity":[17],"and":[18,52,94,124],"other":[19],"transport":[20],"solids,":[23],"their":[24],"inclusion":[25],"in":[26],"materials":[29],"repositories":[30],"has":[31],"been":[32],"hindered":[33],"by":[34,43],"expensive":[35,98],"computational":[36],"requirements.":[37],"Here":[38],"we":[39],"tackle":[40],"challenge,":[42],"showing":[44],"that":[45],"a":[46,82],"good":[47],"estimation":[48,144],"force":[50,92,103,110],"constants":[51,111],"can":[55,138],"be":[56,139],"quickly":[57],"achieved":[58],"from":[59],"knowledge":[61],"atomic":[63],"equilibrium":[64],"positions":[65],"using":[66],"machine":[67],"learning.":[68],"A":[69],"random-forest":[70],"algorithm":[71],"trained":[72],"on":[73],"121":[74],"different":[75],"mechanically":[76],"stable":[77],"structures":[78],"KZnF3":[80],"reaches":[81],"mean":[83],"absolute":[84],"error":[85],"0.17":[87],"eV/\u00c52":[88],"interatomic":[91],"constants,":[93],"it":[95],"is":[96],"less":[97],"than":[99],"training":[100],"complete":[102],"field":[104],"such":[106],"compounds.":[107],"The":[108,136],"predicted":[109],"are":[112],"then":[113],"used":[114,140],"to":[115],"estimate":[116],"phonon":[117],"spectral":[118],"features,":[119],"heat":[120],"capacities,":[121],"entropies,":[123],"free":[126],"energies,":[127],"which":[128],"compare":[129],"with":[131],"ones.":[135],"approach":[137],"rapid":[143],"at":[147],"finite":[148],"temperatures.":[149]},"counts_by_year":[{"year":2023,"cited_by_count":1}],"updated_date":"2026-07-10T07:45:09.275182","created_date":"2025-10-10T00:00:00"}
