{"id":"https://openalex.org/W4394198548","doi":"https://doi.org/10.6084/m9.figshare.19658538","title":"High-temperature multi-element 2021 (HME21) dataset","display_name":"High-temperature multi-element 2021 (HME21) dataset","publication_year":2022,"publication_date":"2022-01-01","ids":{"openalex":"https://openalex.org/W4394198548","doi":"https://doi.org/10.6084/m9.figshare.19658538"},"language":"en","primary_location":{"id":"pmh:oai:figshare.com:article/19658538","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/High-temperature_multi-element_2021_HME21_dataset/19658538","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},"volume":null,"type":"dataset","is_traditional":false,"indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://figshare.com/articles/dataset/High-temperature_multi-element_2021_HME21_dataset/19658538","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053023979","display_name":"So Takamoto","orcid":"https://orcid.org/0000-0001-5739-6497","observed_orcids":["https://orcid.org/0000-0001-5739-6497"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Takamoto, So","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005531232","display_name":"Chikashi Shinagawa","orcid":"https://orcid.org/0000-0002-7607-2655","observed_orcids":["https://orcid.org/0000-0002-7607-2655"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Shinagawa, Chikashi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Motoki, Daisuke","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Motoki, Daisuke","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000297964","display_name":"Kosuke Nakago","orcid":"https://orcid.org/0000-0002-8825-4181","observed_orcids":["https://orcid.org/0000-0002-8825-4181"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Nakago, Kosuke","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100338174","display_name":"Wenwen Li","orcid":"https://orcid.org/0000-0002-8725-6230","observed_orcids":["https://orcid.org/0000-0002-8725-6230"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Li, Wenwen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045544875","display_name":"Iori Kurata","orcid":"https://orcid.org/0000-0001-7141-8234","observed_orcids":["https://orcid.org/0000-0001-7141-8234"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kurata, Iori","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063556052","display_name":"Taku Watanabe","orcid":"https://orcid.org/0000-0002-3195-2413","observed_orcids":["https://orcid.org/0000-0002-3195-2413"]},"institutions":[{"id":"https://openalex.org/I205349734","display_name":"Hokkaido University","ror":"https://ror.org/02e16g702","country_code":"JP","type":"education","lineage":["https://openalex.org/I205349734"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Watanabe, Taku","raw_affiliation_strings":["Hokkaido University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hokkaido University","institution_ids":["https://openalex.org/I205349734"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063425843","display_name":"Yoshihiro Yayama","orcid":"https://orcid.org/0000-0002-0827-2743","observed_orcids":["https://orcid.org/0000-0002-0827-2743"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yayama, Yoshihiro","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069517782","display_name":"Hiroki Iriguchi","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Iriguchi, Hiroki","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043879328","display_name":"Yusuke Asano","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Asano, Yusuke","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103125816","display_name":"Tasuku Onodera","orcid":"https://orcid.org/0000-0001-9126-5044","observed_orcids":["https://orcid.org/0000-0001-9126-5044"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Onodera, Tasuku","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068208958","display_name":"Takafumi Ishii","orcid":"https://orcid.org/0009-0005-0167-3228","observed_orcids":["https://orcid.org/0009-0005-0167-3228"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ishii, Takafumi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103516618","display_name":"Takao Kudo","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kudo, Takao","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066109070","display_name":"Hideki Ono","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ono, Hideki","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040696763","display_name":"Ryohto Sawada","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sawada, Ryohto","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037440046","display_name":"Ryuichiro Ishitani","orcid":"https://orcid.org/0000-0002-4136-5685","observed_orcids":["https://orcid.org/0000-0002-4136-5685"]},"institutions":[{"id":"https://openalex.org/I74801974","display_name":"The University of Tokyo","ror":"https://ror.org/057zh3y96","country_code":"JP","type":"education","lineage":["https://openalex.org/I74801974"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ishitani, Ryuichiro","raw_affiliation_strings":["University of Tokyo"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Tokyo","institution_ids":["https://openalex.org/I74801974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026468847","display_name":"Marc Ong","orcid":"https://orcid.org/0009-0009-9667-3026","observed_orcids":["https://orcid.org/0009-0009-9667-3026"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ong, Marc","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102908290","display_name":"Taiki Yamaguchi","orcid":"https://orcid.org/0009-0005-7438-7804","observed_orcids":["https://orcid.org/0009-0005-7438-7804","https://orcid.org/0000-0002-1773-919X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yamaguchi, Taiki","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019339179","display_name":"Toshiki Kataoka","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kataoka, Toshiki","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013652648","display_name":"Akihide Hayashi","orcid":"https://orcid.org/0000-0001-9270-3050","observed_orcids":["https://orcid.org/0000-0001-9270-3050"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hayashi, Akihide","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083583938","display_name":"Nontawat Charoenphakdee","orcid":"https://orcid.org/0000-0002-0214-4943","observed_orcids":["https://orcid.org/0000-0002-0214-4943"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Charoenphakdee, Nontawat","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5047897721","display_name":"Takeshi Ibuka","orcid":"https://orcid.org/0000-0002-3204-621X","observed_orcids":["https://orcid.org/0000-0002-3204-621X"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ibuka, Takeshi","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9994999766349792,"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":0.9994999766349792,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.00019999999494757503,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11206","display_name":"Model Reduction and Neural Networks","score":0.0,"subfield":{"id":"https://openalex.org/subfields/3109","display_name":"Statistical and Nonlinear Physics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/neural-network-potentials","display_name":"neural network potentials","score":0.8849999904632568},{"id":"https://openalex.org/keywords/high-temperature-molecular-dynamics","display_name":"high-temperature molecular dynamics","score":0.8330000042915344},{"id":"https://openalex.org/keywords/spin-polarized-dft","display_name":"spin-polarized DFT","score":0.8370000123977661},{"id":"https://openalex.org/keywords/pbe-exchange-correlation-functional","display_name":"PBE exchange-correlation functional","score":0.7440000176429749},{"id":"https://openalex.org/keywords/benchmark-dataset","display_name":"benchmark dataset","score":0.4519999921321869},{"id":"https://openalex.org/keywords/materials-discovery","display_name":"materials discovery","score":0.4309999942779541}],"concepts":[{"id":"https://openalex.org/C200288055","wikidata":"https://www.wikidata.org/wiki/Q2621792","display_name":"Element (criminal law)","level":2,"score":0.575287938117981},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.347818523645401},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.15208560228347778},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.053870558738708496}],"mesh":[],"locations_count":4,"locations":[{"id":"pmh:oai:figshare.com:article/19658538","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/High-temperature_multi-element_2021_HME21_dataset/19658538","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"doi:10.6084/m9.figshare.19658538","doi":"https://doi.org/10.6084/m9.figshare.19658538","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.19658538","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},{"id":"doi:10.6084/m9.figshare.19658538.v1","doi":"https://doi.org/10.6084/m9.figshare.19658538.v1","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.19658538.v1","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},{"id":"doi:10.6084/m9.figshare.19658538.v2","doi":"https://doi.org/10.6084/m9.figshare.19658538.v2","is_oa":true,"landing_page_url":"https://doi.org/10.6084/m9.figshare.19658538.v2","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"pmh:oai:figshare.com:article/19658538","doi":null,"is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/High-temperature_multi-element_2021_HME21_dataset/19658538","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W6920488998","https://openalex.org/W6977016222","https://openalex.org/W6901917429","https://openalex.org/W7076265272","https://openalex.org/W4393725305","https://openalex.org/W6968359441","https://openalex.org/W6968130685","https://openalex.org/W7151216845","https://openalex.org/W7084116951","https://openalex.org/W7165560776"],"abstract_inverted_index":{"HME21":[0,56,148],"is":[1,208,226,234,253],"the":[2,8,17,55,122,134,139,191,212,232,244],"atomic":[3,204],"structure":[4,37,129],"dataset":[5,189],"aimed":[6],"for":[7,26,190,250],"neural":[9,23,194],"network":[10,24,195],"potential":[11,25],"development.":[12],"It":[13,30],"was":[14,39],"created":[15],"in":[16,34,54,109,219,227,235],"development":[18],"of":[19,51,124,150,179,193,214,247],"PFP,":[20],"a":[21,35,42,49,177,215,220],"universal":[22],"material":[27],"discovery":[28],"[1].":[29,136,197],"contains":[31],"multiple":[32],"elements":[33,53],"single":[36,216,248],"and":[38,95,128,173,187,203,231],"sampled":[40],"through":[41],"high-temperature":[43],"molecular":[44],"dynamics":[45],"simulation.":[46],"There":[47],"are":[48,98,116,182,201],"total":[50],"37":[52],"dataset,":[57],"i.e.,":[58],"H,":[59],"Li,":[60],"C,":[61],"N,":[62],"O,":[63],"F,":[64],"Na,":[65],"Mg,":[66],"Al,":[67],"Si,":[68],"P,":[69],"S,":[70],"Cl,":[71],"K,":[72],"Ca,":[73],"Sc,":[74],"Ti,":[75],"V,":[76],"Cr,":[77],"Mn,":[78],"Fe,":[79],"Co,":[80],"Ni,":[81],"Cu,":[82],"Zn,":[83],"Mo,":[84],"Ru,":[85],"Rh,":[86],"Pd,":[87],"Ag,":[88],"In,":[89],"Sn,":[90],"Ba,":[91],"Ir,":[92],"Pt,":[93],"Au,":[94],"Pb.":[96],"They":[97,181],"calculated":[99],"by":[100],"Spin-polarized":[101],"DFT":[102,125],"calculations":[103],"using":[104],"PBE":[105],"exchange-correlation":[106],"functional":[107],"implemented":[108],"VASP":[110],"[2]":[111],"version":[112],"5.4.4.":[113],"All":[114],"structures":[115,158,161,164,166],"under":[117],"periodic":[118],"boundary":[119],"conditions.":[120],"For":[121,238],"details":[123],"calculation":[126],"conditions":[127],"sampling":[130],"method,":[131],"please":[132],"see":[133],"reference":[135,140,245],"Please":[137],"cite":[138],"[1]":[141],"if":[142],"you":[143],"use":[144],"this":[145],"dataset.":[146],"Files":[147],"consists":[149],"three":[151],"files":[152],"with":[153],"extxyz":[154],"format:":[155],"train.xyz:":[156],"19956":[157],"valid.xyz:":[159],"2498":[160],"test.xyz":[162],"2495":[163],"The":[165,198,206,224],"were":[167],"randomly":[168],"split":[169],"into":[170],"training,":[171,185],"validation,":[172,186],"test":[174,188],"sub-datasets":[175],"at":[176],"ratio":[178],"8:1:1.":[180],"used":[183],"as":[184],"benchmark":[192],"potentials":[196],"target":[199],"values":[200],"energy":[202,207,213,233,246],"forces.":[205],"shifted":[209],"such":[210],"that":[211],"atom":[217,249],"located":[218],"vacuum":[221],"becomes":[222],"zero.":[223],"length":[225],"angstroms":[228],"(10^\u221210":[229],"m),":[230],"electronvolts":[236],"(eV).":[237],"supplementary,":[239],"vasp_shift_energies.json":[240],"which":[241],"corresponds":[242],"to":[243],"each":[251],"element":[252],"also":[254],"included.":[255]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2026-10-08T09:06:37.294493","created_date":"2024-04-08T00:00:00"}
