{"id":"https://openalex.org/W4415599437","doi":"https://doi.org/10.1088/2632-2153/ae1807","title":"An atomic cluster expansion potential for twisted multilayer graphene","display_name":"An atomic cluster expansion potential for twisted multilayer graphene","publication_year":2025,"publication_date":"2025-10-27","ids":{"openalex":"https://openalex.org/W4415599437","doi":"https://doi.org/10.1088/2632-2153/ae1807"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/ae1807","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae1807","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/ae1807","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5049158836","display_name":"Yangshuai Wang","orcid":"https://orcid.org/0000-0003-0226-2613"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Yangshuai Wang","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024254342","display_name":"Drake Clark","orcid":"https://orcid.org/0009-0002-4081-4087"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Drake Clark","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065188032","display_name":"Sambit Das","orcid":"https://orcid.org/0000-0002-6356-6015"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sambit Das","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023902857","display_name":"Ziyan Zhu","orcid":"https://orcid.org/0000-0003-4463-5828"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ziyan Zhu","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027811873","display_name":"Daniel Massatt","orcid":"https://orcid.org/0000-0003-0526-4892"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Daniel Massatt","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006888181","display_name":"Vikram Gavini","orcid":"https://orcid.org/0000-0002-9451-2300"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Vikram Gavini","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036018970","display_name":"Mitchell Luskin","orcid":"https://orcid.org/0000-0003-1981-199X"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Mitchell Luskin","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5061841111","display_name":"Christoph Ortner","orcid":"https://orcid.org/0000-0003-1498-8120"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Christoph Ortner","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5049158836"],"corresponding_institution_ids":[],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.26549126,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"4","first_page":"045040","last_page":"045040"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.54830002784729,"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":0.54830002784729,"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/T10083","display_name":"Graphene research and applications","score":0.13420000672340393,"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/T10857","display_name":"Advanced Electron Microscopy Techniques and Applications","score":0.04969999939203262,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/robustness","display_name":"Robustness (evolution)","score":0.6891999840736389},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.6151999831199646},{"id":"https://openalex.org/keywords/twist","display_name":"Twist","score":0.5906000137329102},{"id":"https://openalex.org/keywords/interatomic-potential","display_name":"Interatomic potential","score":0.5537999868392944},{"id":"https://openalex.org/keywords/graphene","display_name":"Graphene","score":0.5382999777793884},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5234000086784363},{"id":"https://openalex.org/keywords/cluster-expansion","display_name":"Cluster expansion","score":0.5181000232696533},{"id":"https://openalex.org/keywords/work","display_name":"Work (physics)","score":0.4496000111103058},{"id":"https://openalex.org/keywords/supercell","display_name":"Supercell","score":0.42640000581741333}],"concepts":[{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.6891999840736389},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.6151999831199646},{"id":"https://openalex.org/C2776196297","wikidata":"https://www.wikidata.org/wiki/Q17138781","display_name":"Twist","level":2,"score":0.5906000137329102},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.5537999868392944},{"id":"https://openalex.org/C30080830","wikidata":"https://www.wikidata.org/wiki/Q169917","display_name":"Graphene","level":2,"score":0.5382999777793884},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5234000086784363},{"id":"https://openalex.org/C2778999785","wikidata":"https://www.wikidata.org/wiki/Q5136697","display_name":"Cluster expansion","level":2,"score":0.5181000232696533},{"id":"https://openalex.org/C18762648","wikidata":"https://www.wikidata.org/wiki/Q42213","display_name":"Work (physics)","level":2,"score":0.4496000111103058},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.43160000443458557},{"id":"https://openalex.org/C136498428","wikidata":"https://www.wikidata.org/wiki/Q747894","display_name":"Supercell","level":3,"score":0.42640000581741333},{"id":"https://openalex.org/C66851368","wikidata":"https://www.wikidata.org/wiki/Q1784922","display_name":"Potential method","level":2,"score":0.40790000557899475},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.3880000114440918},{"id":"https://openalex.org/C112675119","wikidata":"https://www.wikidata.org/wiki/Q2992284","display_name":"Periodic boundary conditions","level":3,"score":0.3824999928474426},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.36910000443458557},{"id":"https://openalex.org/C19637589","wikidata":"https://www.wikidata.org/wiki/Q1117940","display_name":"Coupled cluster","level":3,"score":0.35199999809265137},{"id":"https://openalex.org/C62354387","wikidata":"https://www.wikidata.org/wiki/Q875399","display_name":"Boundary (topology)","level":2,"score":0.3481999933719635},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3443000018596649},{"id":"https://openalex.org/C182310444","wikidata":"https://www.wikidata.org/wiki/Q1332643","display_name":"Boundary value problem","level":2,"score":0.33149999380111694},{"id":"https://openalex.org/C192271897","wikidata":"https://www.wikidata.org/wiki/Q198438","display_name":"Zigzag","level":2,"score":0.31200000643730164},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3041999936103821},{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.30390000343322754},{"id":"https://openalex.org/C16910744","wikidata":"https://www.wikidata.org/wiki/Q7705759","display_name":"Test data","level":2,"score":0.2937999963760376},{"id":"https://openalex.org/C124657808","wikidata":"https://www.wikidata.org/wiki/Q1133068","display_name":"Quantum dot","level":2,"score":0.2937999963760376},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.2824000120162964},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.2759000062942505},{"id":"https://openalex.org/C30475298","wikidata":"https://www.wikidata.org/wiki/Q909554","display_name":"Computational physics","level":1,"score":0.2644999921321869},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.25949999690055847},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2590999901294708},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.2574000060558319},{"id":"https://openalex.org/C183971685","wikidata":"https://www.wikidata.org/wiki/Q547605","display_name":"Ab initio quantum chemistry methods","level":3,"score":0.2535000145435333}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/ae1807","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae1807","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:8b52171caf03406ab2a00d37803eb4d6","is_oa":true,"landing_page_url":"https://doaj.org/article/8b52171caf03406ab2a00d37803eb4d6","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Machine Learning: Science and Technology, Vol 6, Iss 4, p 045040 (2025)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/ae1807","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/ae1807","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":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":72,"referenced_works":["https://openalex.org/W26088913","https://openalex.org/W2010413152","https://openalex.org/W2025444507","https://openalex.org/W2030330123","https://openalex.org/W2030584826","https://openalex.org/W2051434435","https://openalex.org/W2069483681","https://openalex.org/W2070126925","https://openalex.org/W2080408699","https://openalex.org/W2083415705","https://openalex.org/W2092157292","https://openalex.org/W2108102346","https://openalex.org/W2112334023","https://openalex.org/W2116808829","https://openalex.org/W2127169435","https://openalex.org/W2131190865","https://openalex.org/W2152783510","https://openalex.org/W2163980958","https://openalex.org/W2197007850","https://openalex.org/W2327574145","https://openalex.org/W2507995705","https://openalex.org/W2516802786","https://openalex.org/W2547662584","https://openalex.org/W2601081289","https://openalex.org/W2626632957","https://openalex.org/W2775828349","https://openalex.org/W2793369479","https://openalex.org/W2803667181","https://openalex.org/W2810387718","https://openalex.org/W2888688700","https://openalex.org/W2895694726","https://openalex.org/W2910436199","https://openalex.org/W2910857709","https://openalex.org/W2945541091","https://openalex.org/W2950902599","https://openalex.org/W2966946570","https://openalex.org/W2967788151","https://openalex.org/W2971894235","https://openalex.org/W2982006073","https://openalex.org/W2985974283","https://openalex.org/W3000012212","https://openalex.org/W3010382286","https://openalex.org/W3013034951","https://openalex.org/W3022916199","https://openalex.org/W3044111935","https://openalex.org/W3044205763","https://openalex.org/W3081285874","https://openalex.org/W3109286531","https://openalex.org/W3120951562","https://openalex.org/W3133767177","https://openalex.org/W3176386153","https://openalex.org/W3186459065","https://openalex.org/W3189164715","https://openalex.org/W4207013141","https://openalex.org/W4221076086","https://openalex.org/W4282943148","https://openalex.org/W4289712286","https://openalex.org/W4304002566","https://openalex.org/W4309022565","https://openalex.org/W4310836146","https://openalex.org/W4365504247","https://openalex.org/W4366406626","https://openalex.org/W4366483814","https://openalex.org/W4366986023","https://openalex.org/W4380625319","https://openalex.org/W4381716411","https://openalex.org/W4385948524","https://openalex.org/W4386067762","https://openalex.org/W4386714071","https://openalex.org/W4387865192","https://openalex.org/W4387866108","https://openalex.org/W4401284655"],"related_works":[],"abstract_inverted_index":{"Abstract":[0],"Twisted":[1],"multilayer":[2,113],"graphene,":[3],"characterized":[4],"by":[5],"its":[6],"moir\u00e9":[7],"patterns":[8],"arising":[9],"from":[10],"inter-layer":[11],"rotational":[12],"misalignment,":[13],"serves":[14],"as":[15],"a":[16,29,39,123],"rich":[17],"platform":[18],"for":[19,47,77,110,118],"exploring":[20],"quantum":[21],"phenomena.":[22],"Machine":[23],"learning":[24,101],"interatomic":[25],"potentials":[26],"(MLIPs)":[27],"are":[28],"promising":[30],"approach":[31],"to":[32,41,58],"model":[33],"such":[34],"systems.":[35],"Our":[36],"work":[37],"develops":[38],"method":[40],"generate":[42,70],"training":[43],"and":[44,63,82,88,115,120],"test":[45,116],"datasets":[46],"fitting":[48],"MLIPs":[49],"that":[50],"capture":[51],"all":[52],"possible":[53],"misalignments":[54],"but":[55],"remain":[56],"small-scale":[57],"facilitate":[59],"efficient":[60],"data":[61],"generation":[62],"parameter":[64],"estimation.":[65],"To":[66],"achieve":[67],"this,":[68],"we":[69,103],"configurations":[71],"with":[72,98],"periodic":[73],"boundary":[74],"conditions":[75],"suitable":[76],"density":[78],"functional":[79],"theory":[80],"calculations,":[81],"then":[83],"introduce":[84],"an":[85,99,105],"internal":[86],"twist":[87],"shift":[89],"within":[90],"those":[91],"supercell":[92],"structures.":[93],"Using":[94],"this":[95],"technique,":[96],"supplemented":[97],"active":[100],"workflow,":[102],"fit":[104],"Atomic":[106],"Cluster":[107],"Expansion":[108],"potential":[109],"simulating":[111],"twisted":[112],"graphene":[114],"it":[117],"accuracy":[119],"robustness":[121],"on":[122],"range":[124],"of":[125],"simulation":[126],"tasks.":[127]},"counts_by_year":[],"updated_date":"2026-03-07T16:01:11.037858","created_date":"2025-10-28T00:00:00"}