{"id":"https://openalex.org/W4413923522","doi":"https://doi.org/10.1088/2632-2153/ae0242","title":"Toward machine learning interatomic potentials for modeling uranium mononitride","display_name":"Toward machine learning interatomic potentials for modeling uranium mononitride","publication_year":2025,"publication_date":"2025-09-02","ids":{"openalex":"https://openalex.org/W4413923522","doi":"https://doi.org/10.1088/2632-2153/ae0242"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ae0242","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae0242","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1088/2632-2153/ae0242","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001566979","display_name":"Lorena Alzate-Vargas","orcid":"https://orcid.org/0000-0002-4223-4046"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lorena Alzate-Vargas","raw_affiliation_strings":["Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-4223-4046","affiliations":[{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089895613","display_name":"Kashi N. Subedi","orcid":"https://orcid.org/0000-0002-6237-3801"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kashi N Subedi","raw_affiliation_strings":["Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-6237-3801","affiliations":[{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021344986","display_name":"Nicholas Lubbers","orcid":"https://orcid.org/0000-0002-9001-9973"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nicholas Lubbers","raw_affiliation_strings":["Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0002-9001-9973","affiliations":[{"raw_affiliation_string":"Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064522090","display_name":"M. Cooper","orcid":"https://orcid.org/0000-0001-8270-7947"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael W D Cooper","raw_affiliation_strings":["Materials Science Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-8270-7947","affiliations":[{"raw_affiliation_string":"Materials Science Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036508598","display_name":"Roxanne Tutchton","orcid":"https://orcid.org/0000-0001-8521-3504"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Roxanne M Tutchton","raw_affiliation_strings":["Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0001-8521-3504","affiliations":[{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073350064","display_name":"Tammie Gibson","orcid":"https://orcid.org/0000-0002-3173-5291"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tammie Gibson","raw_affiliation_strings":["Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045395248","display_name":"Richard A. Messerly","orcid":"https://orcid.org/0000-0003-1321-4246"},"institutions":[{"id":"https://openalex.org/I1343871089","display_name":"Los Alamos National Laboratory","ror":"https://ror.org/01e41cf67","country_code":"US","type":"facility","lineage":["https://openalex.org/I1330989302","https://openalex.org/I1343871089","https://openalex.org/I198811213","https://openalex.org/I4210120050"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard A Messerly","raw_affiliation_strings":["Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America"],"raw_orcid":"https://orcid.org/0000-0003-1321-4246","affiliations":[{"raw_affiliation_string":"Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM, 87545, United States of America","institution_ids":["https://openalex.org/I1343871089"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I1343871089"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.7072,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.68789435,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":96},"biblio":{"volume":"6","issue":"3","first_page":"035064","last_page":"035064"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9986000061035156,"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":0.9986000061035156,"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/T11242","display_name":"Nuclear Materials and Properties","score":0.9884999990463257,"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/T11949","display_name":"Nuclear Physics and Applications","score":0.9801999926567078,"subfield":{"id":"https://openalex.org/subfields/3108","display_name":"Radiation"},"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/uranium","display_name":"Uranium","score":0.8389770984649658},{"id":"https://openalex.org/keywords/interatomic-potential","display_name":"Interatomic potential","score":0.5388723015785217},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.40773913264274597},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.39078301191329956},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3049759864807129},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.21240830421447754},{"id":"https://openalex.org/keywords/metallurgy","display_name":"Metallurgy","score":0.2118625044822693},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.13787591457366943}],"concepts":[{"id":"https://openalex.org/C555451288","wikidata":"https://www.wikidata.org/wiki/Q1098","display_name":"Uranium","level":2,"score":0.8389770984649658},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.5388723015785217},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.40773913264274597},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39078301191329956},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3049759864807129},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.21240830421447754},{"id":"https://openalex.org/C191897082","wikidata":"https://www.wikidata.org/wiki/Q11467","display_name":"Metallurgy","level":1,"score":0.2118625044822693},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.13787591457366943}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/ae0242","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae0242","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:7b35b2f414d842cb9b78eba0dc57a1be","is_oa":true,"landing_page_url":"https://doaj.org/article/7b35b2f414d842cb9b78eba0dc57a1be","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 6, Iss 3, p 035064 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ae0242","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae0242","pdf_url":null,"source":{"id":"https://openalex.org/S4210200687","display_name":"Machine Learning Science and Technology","issn_l":"2632-2153","issn":["2632-2153"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320083","host_organization_name":"IOP Publishing","host_organization_lineage":["https://openalex.org/P4310320083","https://openalex.org/P4310311669"],"host_organization_lineage_names":["IOP Publishing","Institute of Physics"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Machine Learning: Science and Technology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2297878887","display_name":null,"funder_award_id":"20220053DR","funder_id":"https://openalex.org/F4320337547","funder_display_name":"Laboratory Directed Research and Development"}],"funders":[{"id":"https://openalex.org/F4320337547","display_name":"Laboratory Directed Research and Development","ror":"https://ror.org/01e41cf67"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"Abstract":[0],"Uranium":[1],"mononitride":[2],"(UN)":[3],"is":[4],"a":[5,41],"promising":[6],"accident-tolerant":[7],"fuel":[8],"because":[9],"of":[10,34,72,90],"its":[11],"high":[12,16],"fissile":[13],"density":[14,45],"and":[15,58,82,94,98,132],"thermal":[17],"conductivity.":[18],"In":[19],"this":[20],"study,":[21],"we":[22],"developed":[23],"the":[24,88],"first":[25],"machine":[26],"learning":[27,56],"interatomic":[28],"potentials":[29,62,66,108,123],"for":[30,112,126],"reliable":[31,125],"atomic-scale":[32],"modeling":[33,113],"UN":[35],"at":[36],"finite":[37],"temperatures.":[38],"We":[39,85],"constructed":[40],"training":[42],"set":[43],"using":[44],"functional":[46],"theory":[47],"(DFT)":[48],"calculations":[49],"that":[50,106,121],"was":[51],"enriched":[52],"through":[53],"an":[54],"active":[55],"procedure,":[57],"two":[59],"neural":[60],"network":[61],"were":[63],"generated.":[64],"Both":[65],"successfully":[67],"reproduce":[68],"key":[69],"thermophysical":[70],"properties":[71],"interest,":[73],"such":[74],"as":[75],"temperature-dependent":[76],"lattice":[77],"parameter,":[78],"specific":[79],"heat":[80],"capacity,":[81],"bulk":[83],"modulus.":[84],"also":[86],"evaluated":[87],"energy":[89],"stoichiometric":[91],"defect":[92,95],"reactions":[93],"migration":[96],"barriers":[97],"found":[99],"close":[100],"agreement":[101],"with":[102],"DFT":[103],"predictions,":[104],"demonstrating":[105],"our":[107,122],"can":[109],"be":[110],"used":[111],"defects":[114],"in":[115],"UN.":[116],"Additional":[117],"tests":[118],"provide":[119],"evidence":[120],"are":[124],"simulating":[127],"diffusion,":[128],"noble":[129],"gas":[130],"impurities,":[131],"radiation":[133],"damage.":[134]},"counts_by_year":[{"year":2025,"cited_by_count":2}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}