{"id":"https://openalex.org/W7214808262","doi":"https://doi.org/10.48550/arxiv.2609.34869","title":"Chemical site bases and average-atom potentials for the atomic cluster expansion","display_name":"Chemical site bases and average-atom potentials for the atomic cluster expansion","publication_year":2026,"publication_date":"2026-09-28","ids":{"openalex":"https://openalex.org/W7214808262","doi":"https://doi.org/10.48550/arxiv.2609.34869"},"language":"en","primary_location":{"id":"pmh:oai:arXiv.org:2609.34869","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.34869","pdf_url":"https://arxiv.org/pdf/2609.34869","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["arxiv","datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://arxiv.org/pdf/2609.34869","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5123527195","display_name":"Lorenzo Piersante","orcid":"https://orcid.org/0000-0003-2349-0834","observed_orcids":["https://orcid.org/0000-0003-2349-0834"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Piersante, Lorenzo","raw_affiliation_strings":["Laboratory of Materials Design and Simulation (MADES) , Institute of Materials , \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Materials Design and Simulation (MADES) , Institute of Materials , \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001153109","display_name":"Anirudh Raju Natarajan","orcid":"https://orcid.org/0000-0002-0252-9480","observed_orcids":["https://orcid.org/0000-0002-0252-9480"]},"institutions":[{"id":"https://openalex.org/I5124864","display_name":"\u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","ror":"https://ror.org/02s376052","country_code":"CH","type":"education","lineage":["https://openalex.org/I2799323385","https://openalex.org/I5124864"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Natarajan, Anirudh Raju","raw_affiliation_strings":["Laboratory of Materials Design and Simulation (MADES) , Institute of Materials , \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Materials Design and Simulation (MADES) , Institute of Materials , \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne","institution_ids":["https://openalex.org/I5124864"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I5124864"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":1,"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":0.9976000189781189,"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":0.9976000189781189,"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/T13645","display_name":"Thermodynamic and Structural Properties of Metals and Alloys","score":0.0017000000225380063,"subfield":{"id":"https://openalex.org/subfields/2506","display_name":"Metals and Alloys"},"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":0.0003000000142492354,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/atomic-cluster-expansion","display_name":"atomic cluster expansion","score":0.9819999933242798},{"id":"https://openalex.org/keywords/interatomic-potentials","display_name":"interatomic potentials","score":0.8100000023841858},{"id":"https://openalex.org/keywords/chebyshev-basis","display_name":"Chebyshev basis","score":0.9679999947547913},{"id":"https://openalex.org/keywords/multicomponent-alloys","display_name":"multicomponent alloys","score":0.7590000033378601},{"id":"https://openalex.org/keywords/disordered-alloys","display_name":"disordered alloys","score":0.722000002861023},{"id":"https://openalex.org/keywords/vacancy-formation-energy","display_name":"vacancy formation energy","score":0.9440000057220459},{"id":"https://openalex.org/keywords/heat-of-mixing","display_name":"excess enthalpy","score":0.8569999933242798},{"id":"https://openalex.org/keywords/solid-solutions","display_name":"solid solutions","score":0.7540000081062317},{"id":"https://openalex.org/keywords/mg-nd-alloys","display_name":"Mg-Nd alloys","score":0.890999972820282},{"id":"https://openalex.org/keywords/data-efficiency","display_name":"data efficiency","score":0.5889999866485596}],"concepts":[{"id":"https://openalex.org/C12426560","wikidata":"https://www.wikidata.org/wiki/Q189569","display_name":"Basis (linear algebra)","level":2,"score":0.652999997138977},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.5935999751091003},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.559499979019165},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.536899983882904},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5231000185012817},{"id":"https://openalex.org/C208081375","wikidata":"https://www.wikidata.org/wiki/Q274502","display_name":"Degrees of freedom (physics and chemistry)","level":2,"score":0.5121999979019165},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.4677000045776367},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.450300008058548},{"id":"https://openalex.org/C151201525","wikidata":"https://www.wikidata.org/wiki/Q177239","display_name":"Limit (mathematics)","level":2,"score":0.4431000053882599},{"id":"https://openalex.org/C114221277","wikidata":"https://www.wikidata.org/wiki/Q899743","display_name":"Vacancy defect","level":2,"score":0.43160000443458557},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.3792000114917755},{"id":"https://openalex.org/C2778999785","wikidata":"https://www.wikidata.org/wiki/Q5136697","display_name":"Cluster expansion","level":2,"score":0.37610000371932983},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37139999866485596},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.3610999882221222},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.35740000009536743},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.334199994802475},{"id":"https://openalex.org/C138777275","wikidata":"https://www.wikidata.org/wiki/Q6884054","display_name":"Mixing (physics)","level":2,"score":0.32749998569488525},{"id":"https://openalex.org/C42058472","wikidata":"https://www.wikidata.org/wiki/Q810214","display_name":"Base (topology)","level":2,"score":0.31529998779296875},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.30660000443458557},{"id":"https://openalex.org/C21424316","wikidata":"https://www.wikidata.org/wiki/Q718621","display_name":"Chebyshev filter","level":2,"score":0.29269999265670776},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.26989999413490295},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.2671000063419342},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.2547000050544739},{"id":"https://openalex.org/C2779304628","wikidata":"https://www.wikidata.org/wiki/Q3503480","display_name":"Face (sociological concept)","level":2,"score":0.25380000472068787},{"id":"https://openalex.org/C178213299","wikidata":"https://www.wikidata.org/wiki/Q44424","display_name":"Chemical bond","level":2,"score":0.2515999972820282}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:arXiv.org:2609.34869","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.34869","pdf_url":"https://arxiv.org/pdf/2609.34869","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"doi:10.48550/arxiv.2609.34869","doi":"https://doi.org/10.48550/arxiv.2609.34869","is_oa":true,"landing_page_url":"https://doi.org/10.48550/arxiv.2609.34869","pdf_url":null,"source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Preprint"}],"best_oa_location":{"id":"pmh:oai:arXiv.org:2609.34869","doi":null,"is_oa":true,"landing_page_url":"https://arxiv.org/abs/2609.34869","pdf_url":"https://arxiv.org/pdf/2609.34869","source":{"id":"https://openalex.org/S4306400194","display_name":"arXiv (Cornell University)","issn_l":"2331-8422","issn":["2331-8422"],"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":[],"study_designs":[],"awards":[{"id":"https://openalex.org/G7224499774","display_name":"First-principles models of precipitation in metallic alloys","funder_award_id":"215178","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7214808262.pdf","grobid_xml":"https://content.openalex.org/works/W7214808262.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W7220379647"],"related_works":["https://openalex.org/W7215901060","https://openalex.org/W4412699201","https://openalex.org/W4207013141","https://openalex.org/W2910857709","https://openalex.org/W3163776233","https://openalex.org/W3176386153","https://openalex.org/W4387866108","https://openalex.org/W3134597450","https://openalex.org/W7101412275","https://openalex.org/W4400776655"],"abstract_inverted_index":{"Interatomic":[0],"potentials":[1,18,92,197],"are":[2,126],"central":[3],"tools":[4],"in":[5,44,109,150],"the":[6,25,59,81,95,113,117,128,135,143,159,169,172,199],"atomistic":[7],"modeling":[8],"of":[9,28,116,164,205],"materials.":[10],"The":[11,39,154,177],"atomic":[12],"cluster":[13,47],"expansion":[14],"(ACE)":[15],"parameterizes":[16],"such":[17],"from":[19],"ab":[20],"initio":[21],"data,":[22],"conventionally":[23],"encoding":[24],"chemical":[26,41,65,178],"degrees":[27],"freedom":[29],"with":[30],"a":[31,76,86,182,193],"one-hot":[32],"representation":[33],"that":[34,84,185],"yields":[35,158],"chemically":[36],"stratified":[37],"models.":[38],"alternative":[40],"representations":[42],"used":[43],"on-lattice":[45],"configurational":[46],"expansions":[48],"have":[49],"not":[50],"been":[51],"assessed":[52],"for":[53,62,198],"interatomic":[54],"potentials.":[55],"Here":[56],"we":[57],"revisit":[58],"multicomponent":[60],"ACE":[61,79,100],"an":[63,71],"arbitrary":[64],"site":[66],"basis.":[67],"We":[68,90],"then":[69],"establish":[70],"exact":[72],"analytical":[73],"mapping":[74],"between":[75],"fitted":[77],"linear":[78],"and":[80,98,105,111,119,133,145,202],"average-atom":[82,162,196],"potential":[83],"describes":[85],"perfectly":[87],"random":[88],"alloy.":[89],"benchmark":[91],"built":[93],"on":[94],"occupational,":[96],"Chebyshev,":[97],"conventional":[99,144],"bases":[101,147,174],"against":[102,112],"solute":[103],"binding":[104],"vacancy":[106],"formation":[107],"energies":[108],"Mg-Nd,":[110],"mixing":[114],"enthalpies":[115],"Mo-Nb":[118],"Cr-W":[120],"solid":[121],"solutions.":[122],"When":[123],"training":[124],"data":[125,187],"scarce,":[127],"occupational":[129,155],"basis":[130,156,179],"converges":[131],"fastest":[132],"offers":[134],"best":[136],"control":[137],"over":[138],"targeted":[139],"material":[140],"properties,":[141],"while":[142],"Chebyshev":[146],"face":[148],"challenges":[149],"reproducing":[151],"these":[152],"properties.":[153],"likewise":[157],"most":[160],"reliable":[161],"description":[163],"disordered":[165],"alloy":[166],"thermodynamics.":[167],"In":[168],"large-data":[170],"limit":[171],"three":[173],"perform":[175],"identically.":[176],"is":[180],"therefore":[181],"design":[183],"choice":[184],"governs":[186],"efficiency.":[188],"Its":[189],"explicit":[190],"treatment":[191],"opens":[192],"route":[194],"to":[195],"thermodynamic,":[200],"mechanical,":[201],"kinetic":[203],"properties":[204],"concentrated":[206],"alloys.":[207]},"counts_by_year":[{"year":2026,"cited_by_count":1}],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2026-09-30T00:00:00"}
