{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T02:49:18Z","timestamp":1790650158693,"version":"4.1.0"},"reference-count":55,"publisher":"American Physical Society (APS)","issue":"7","license":[{"start":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T00:00:00Z","timestamp":1784073600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003246","name":"Nederlandse Organisatie voor Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003246","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014717","name":"National Outstanding Youth Science Fund Project of National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["12125206"],"award-info":[{"award-number":["12125206"]}],"id":[{"id":"10.13039\/100014717","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["W2411003"],"award-info":[{"award-number":["W2411003"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["journals.aps.org"],"crossmark-restriction":true},"short-container-title":["Phys. Rev. Materials"],"accepted":{"date-parts":[[2026,6,18]]},"abstract":"<jats:p>\n                    Machine-learning interatomic potentials (MLIPs) with broad chemical flexibility are essential for atomistic simulations of compositionally complex alloys, but their deployment in large-scale molecular dynamics requires a balance among accuracy, efficiency, stability, transferability, and uncertainty quantification. Here, we benchmark two chemically scalable MLIP frameworks, neuroevolution potential (NEP) and graph atomic cluster expansion (GRACE), for 16 elemental metals and their multicomponent alloys. GRACE-FS shows higher training efficiency and generally better average accuracy, chemical transferability, and finite-temperature robustness, whereas UNEP-v1 provides substantially higher inference speed and remains competitive in selected stress and large-error metrics. We further show that chemical transferability is closely linked to high-temperature MD stability in highly multicomponent environments and that ensemble-based uncertainty provides a more reliable error indicator than D-optimality for the heterogeneous systems considered here. Finally,\n                    <a:math xmlns:a=\"http:\/\/www.w3.org\/1998\/Math\/MathML\">\n                      <a:mrow>\n                        <a:mn>3<\/a:mn>\n                        <a:mo>\u00d7<\/a:mo>\n                        <a:msup>\n                          <a:mn>10<\/a:mn>\n                          <a:mn>6<\/a:mn>\n                        <\/a:msup>\n                      <\/a:mrow>\n                    <\/a:math>\n                    -atom shock simulations demonstrate that UNEP-v1, combined with ensemble uncertainty, enables uncertainty-aware simulations under extreme dynamic conditions, yielding robust global spall-strength predictions while revealing model sensitivity in local damage pathways. These results provide practical guidelines for selecting and deploying MLIPs in large-scale simulations of multicomponent alloys.\n                  <\/jats:p>","DOI":"10.1103\/1qc9-ypyb","type":"journal-article","created":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T14:01:12Z","timestamp":1784124072000},"update-policy":"https:\/\/doi.org\/10.1103\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["Benchmarking chemically scalable machine-learning interatomic potentials for large-scale simulations of multicomponent alloys"],"prefix":"10.1103","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6333-9237","authenticated-orcid":true,"given":"Fei","family":"Shuang","sequence":"first","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00xrp2v42","id-type":"ROR","asserted-by":"publisher"}],"name":"State Key Laboratory of Nonlinear Mechanics"},{"name":"Chinese Academy of Sciences"},{"id":[{"id":"https:\/\/ror.org\/02e2c7k09","id-type":"ROR","asserted-by":"publisher"}],"name":"Delft University of Technology"},{"id":[{"id":"https:\/\/ror.org\/006hf6230","id-type":"ROR","asserted-by":"publisher"}],"name":"University of Twente"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5758-2369","authenticated-orcid":true,"given":"Penghua","family":"Ying","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/017zhmm22","id-type":"ROR","asserted-by":"publisher"}],"name":"Xi'an Jiaotong University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9443-689X","authenticated-orcid":true,"given":"Kai","family":"Liu","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02e2c7k09","id-type":"ROR","asserted-by":"publisher"}],"name":"Delft University of Technology"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-3900-3995","authenticated-orcid":true,"given":"Zixiong","family":"Wei","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02e2c7k09","id-type":"ROR","asserted-by":"publisher"}],"name":"Delft University of Technology"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0216-3853","authenticated-orcid":true,"given":"Fengxian","family":"Liu","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/006hf6230","id-type":"ROR","asserted-by":"publisher"}],"name":"University of Twente"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zheyong","family":"Fan","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/01kdzej58","id-type":"ROR","asserted-by":"publisher"}],"name":"Bohai University"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minqiang","family":"Jiang","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/00xrp2v42","id-type":"ROR","asserted-by":"publisher"}],"name":"State Key Laboratory of Nonlinear Mechanics"},{"name":"Chinese Academy of Sciences"},{"id":[{"id":"https:\/\/ror.org\/05qbk4x57","id-type":"ROR","asserted-by":"publisher"}],"name":"University of Chinese Academy of Sciences"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4679-1752","authenticated-orcid":true,"given":"Poulumi","family":"Dey","sequence":"additional","affiliation":[{"id":[{"id":"https:\/\/ror.org\/02e2c7k09","id-type":"ROR","asserted-by":"publisher"}],"name":"Delft University of Technology"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"16","published-online":{"date-parts":[[2026,7,15]]},"reference":[{"key":"1qc9-ypybCc1R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2024.119788","type":"journal-article"},{"key":"1qc9-ypybCc2R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-024-01451-y","type":"journal-article"},{"key":"1qc9-ypybCc3R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2022.118314","type":"journal-article"},{"key":"1qc9-ypybCc4R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.xcrp.2025.102449","type":"journal-article"},{"key":"1qc9-ypybCc5R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.5.113606","type":"journal-article"},{"key":"1qc9-ypybCc6R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2024.120408","type":"journal-article"},{"key":"1qc9-ypybCc7R1","doi-asserted-by":"publisher","DOI":"10.1038\/s43246-025-01042-4","type":"journal-article"},{"key":"1qc9-ypybCc8R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.98.146401","type":"journal-article"},{"key":"1qc9-ypybCc9R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.104.136403","type":"journal-article"},{"key":"1qc9-ypybCc10R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-023-01174-6","type":"journal-article"},{"key":"1qc9-ypybCc11R1","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/abc9fe","type":"journal-article"},{"key":"1qc9-ypybCc12R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.120.143001","type":"journal-article"},{"key":"1qc9-ypybCc13R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.99.014104","type":"journal-article"},{"key":"1qc9-ypybCc14R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.enmf.2025.03.005","type":"journal-article"},{"key":"1qc9-ypybCc15R1","doi-asserted-by":"publisher","DOI":"10.1038\/s42256-023-00716-3","type":"journal-article"},{"key":"1qc9-ypybCc16R1","volume-title":"The Twelfth International Conference on Learning Representations","author":"Y.-L. Liao","year":"2024","type":"conference-proceedings"},{"key":"1qc9-ypybCc17R1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00190","type":"journal-article"},{"key":"1qc9-ypybCc19R1","doi-asserted-by":"publisher","DOI":"10.1021\/acsmaterialslett.5c00093","type":"journal-article"},{"key":"1qc9-ypybCc20R1","first-page":"129391","type":"journal-article","volume":"38","author":"B.\u00a0M. Wood","year":"2025","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"1qc9-ypybCc21R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.104.104309","type":"journal-article"},{"key":"1qc9-ypybCc22R1","doi-asserted-by":"publisher","DOI":"10.1002\/mgea.70028","type":"journal-article"},{"key":"1qc9-ypybCc23R1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0200833","type":"journal-article"},{"key":"1qc9-ypybCc24R1","doi-asserted-by":"publisher","DOI":"10.1063\/5.0241006","type":"journal-article"},{"key":"1qc9-ypybCc25R1","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-026-01009-6","type":"journal-article"},{"key":"1qc9-ypybCc26R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevX.14.021036","type":"journal-article"},{"key":"1qc9-ypybCc27R1","doi-asserted-by":"publisher","DOI":"10.1038\/s43588-026-00996-w","type":"journal-article"},{"key":"1qc9-ypybCc28R1","doi-asserted-by":"publisher","DOI":"10.1002\/adma.202210788","type":"journal-article"},{"key":"1qc9-ypybCc29R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-026-01979-1","type":"journal-article"},{"key":"1qc9-ypybCc30R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108171","type":"journal-article"},{"key":"1qc9-ypybCc31R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.actamat.2017.05.001","type":"journal-article"},{"key":"1qc9-ypybCc32R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03428-z","type":"journal-article"},{"key":"1qc9-ypybCc33R1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abq7433","type":"journal-article"},{"key":"1qc9-ypybCc34R1","doi-asserted-by":"publisher","DOI":"10.1038\/s43246-023-00341-y","type":"journal-article"},{"key":"1qc9-ypybCc35R1","doi-asserted-by":"publisher","DOI":"10.1039\/C9TA05698J","type":"journal-article"},{"key":"1qc9-ypybCc36R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41524-026-01975-5","type":"journal-article"},{"key":"1qc9-ypybCc37R1","doi-asserted-by":"publisher","DOI":"10.1038\/nature23472","type":"journal-article"},{"key":"1qc9-ypybCc38R1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-54554-x","type":"journal-article"},{"key":"1qc9-ypybCc39R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169","type":"journal-article"},{"key":"1qc9-ypybCc40R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865","type":"journal-article"},{"key":"1qc9-ypybCc41R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953","type":"journal-article"},{"key":"1qc9-ypybCc42R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2021.108033","type":"journal-article"},{"key":"1qc9-ypybCc43R1","author":"Z. Fan","year":"2024","journal-title":"Zenodo","type":"software"},{"key":"1qc9-ypybCc44R1","volume-title":"Treatise on Heavy-Ion Science: Volume 6: Astrophysics, Chemistry, and Condensed Matter","author":"J.\u00a0F. Ziegler","year":"1985","type":"book"},{"key":"1qc9-ypybCc45R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevMaterials.7.043801","type":"journal-article"},{"key":"1qc9-ypybCc46R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.commatsci.2017.08.031","type":"journal-article"},{"key":"1qc9-ypybCc47R1","unstructured":"https:\/\/github.com\/psn417\/nep_extrapolation.","type":"other"},{"key":"1qc9-ypybCc48R1","doi-asserted-by":"publisher","DOI":"10.1088\/0965-0393\/18\/1\/015012","type":"journal-article"},{"key":"1qc9-ypybCc49R1","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ae3d80","type":"journal-article"},{"key":"1qc9-ypybCc50R1","doi-asserted-by":"publisher","DOI":"10.1088\/1361-651X\/adf56d","type":"journal-article"},{"key":"1qc9-ypybCc51R1","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP04222D","type":"journal-article"},{"key":"1qc9-ypybCc52R1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.110.224101","type":"journal-article"},{"key":"1qc9-ypybCc53R1","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/adea2d","type":"journal-article"},{"key":"1qc9-ypybCc54R1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2025.109994","type":"journal-article"},{"key":"1qc9-ypybCc55R1","unstructured":"https:\/\/www.tudelft.nl\/dhpc.","type":"other"},{"key":"1qc9-ypybCc56R1","doi-asserted-by":"publisher","DOI":"10.5281\/zenodo.19187064","type":"dataset"}],"container-title":["Physical Review Materials"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.aps.org\/article\/10.1103\/1qc9-ypyb","content-type":"unspecified","content-version":"vor","intended-application":"syndication"},{"URL":"http:\/\/harvest.aps.org\/v2\/journals\/articles\/10.1103\/1qc9-ypyb\/fulltext","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T14:01:17Z","timestamp":1784124077000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.aps.org\/doi\/10.1103\/1qc9-ypyb"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,15]]},"references-count":55,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2026,7]]}},"URL":"https:\/\/doi.org\/10.1103\/1qc9-ypyb","relation":{"has-preprint":[{"id-type":"doi","id":"10.48550\/arXiv.2604.01642","asserted-by":"subject"}]},"ISSN":["2475-9953"],"issn-type":[{"value":"2475-9953","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,15]]},"assertion":[{"value":"2026-04-03","name":"date_received","label":"Date Received","group":{"name":"publication_dates","label":"Publication dates"}},{"value":"Published by the American Physical Society. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright_statement","label":"Copyright statement","group":{"name":"copyright","label":"copyright"}},{"value":"2026","name":"copyright_year","label":"Copyright year","group":{"name":"copyright","label":"copyright"}},{"value":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/","name":"creative_commons_license","label":"Creative Commons license","group":{"name":"licenses","label":"Licenses"}},{"value":"\u00a92026 The authors","name":"copyright_holder","label":"Copyright holder","group":{"name":"copyright","label":"copyright"}}],"article-number":"073802"}}