{"id":"https://openalex.org/W4362659191","doi":"https://doi.org/10.1088/2632-2153/accb26","title":"Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates","display_name":"Efficient determination of the Hamiltonian and electronic properties using graph neural network with complete local coordinates","publication_year":2023,"publication_date":"2023-04-06","ids":{"openalex":"https://openalex.org/W4362659191","doi":"https://doi.org/10.1088/2632-2153/accb26"},"language":"en","primary_location":{"id":"doi:10.1088/2632-2153/accb26","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/accb26","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/accb26/pdf","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://iopscience.iop.org/article/10.1088/2632-2153/accb26/pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5084329352","display_name":"Mao Su","orcid":"https://orcid.org/0000-0003-2066-881X"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Mao Su","raw_affiliation_strings":["Fudan University, 220 Handan Rd, Shanghai, Shanghai, 200433, CHINA"],"raw_orcid":"https://orcid.org/0000-0003-2066-881X","affiliations":[{"raw_affiliation_string":"Fudan University, 220 Handan Rd, Shanghai, Shanghai, 200433, CHINA","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101868068","display_name":"Ji\u2010Hui Yang","orcid":"https://orcid.org/0000-0003-0642-5344"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ji-Hui Yang","raw_affiliation_strings":["Fudan University, 220 Handan Rd, Shanghai, 200433, CHINA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fudan University, 220 Handan Rd, Shanghai, 200433, CHINA","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088722533","display_name":"Hongjun Xiang","orcid":"https://orcid.org/0000-0002-9396-3214"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hong-Jun Xiang","raw_affiliation_strings":["Physics, Fudan University, 220 Handan Rd, Shanghai, 200433, CHINA"],"raw_orcid":"https://orcid.org/0000-0002-9396-3214","affiliations":[{"raw_affiliation_string":"Physics, Fudan University, 220 Handan Rd, Shanghai, 200433, CHINA","institution_ids":["https://openalex.org/I24943067"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5101826210","display_name":"Xin-Gao Gong","orcid":"https://orcid.org/0000-0001-7539-5471"},"institutions":[{"id":"https://openalex.org/I24943067","display_name":"Fudan University","ror":"https://ror.org/013q1eq08","country_code":"CN","type":"education","lineage":["https://openalex.org/I24943067"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xin-Gao Gong","raw_affiliation_strings":["Surface Physics Laboratory, Fudan University, Shanghai 200433, PEOPLE'S REPUBLIC OF CHINA, Shanghai, Shanghai, 200433, CHINA"],"raw_orcid":"https://orcid.org/0000-0001-7539-5471","affiliations":[{"raw_affiliation_string":"Surface Physics Laboratory, Fudan University, Shanghai 200433, PEOPLE'S REPUBLIC OF CHINA, Shanghai, Shanghai, 200433, CHINA","institution_ids":["https://openalex.org/I24943067"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5101826210"],"corresponding_institution_ids":["https://openalex.org/I24943067"],"apc_list":{"value":1600,"currency":"GBP","value_usd":1962},"apc_paid":{"value":1600,"currency":"GBP","value_usd":1962},"fwci":0.7278,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.6352068,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":98},"biblio":{"volume":"4","issue":"3","first_page":"035010","last_page":"035010"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":1.0,"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":1.0,"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":0.9927999973297119,"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/T11341","display_name":"Boron and Carbon Nanomaterials Research","score":0.9817000031471252,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/hamiltonian","display_name":"Hamiltonian (control theory)","score":0.8026307821273804},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.6697952151298523},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5516298413276672},{"id":"https://openalex.org/keywords/electronic-structure","display_name":"Electronic structure","score":0.5465443730354309},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.4447416365146637},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42731574177742004},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.37482601404190063},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3611614406108856},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.328123539686203},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.27696260809898376},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2619055509567261},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.20047560334205627},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.09793251752853394},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.09777301549911499}],"concepts":[{"id":"https://openalex.org/C130787639","wikidata":"https://www.wikidata.org/wiki/Q5645293","display_name":"Hamiltonian (control theory)","level":2,"score":0.8026307821273804},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.6697952151298523},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5516298413276672},{"id":"https://openalex.org/C86025842","wikidata":"https://www.wikidata.org/wiki/Q5358432","display_name":"Electronic structure","level":2,"score":0.5465443730354309},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.4447416365146637},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42731574177742004},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.37482601404190063},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3611614406108856},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.328123539686203},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.27696260809898376},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2619055509567261},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.20047560334205627},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.09793251752853394},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.09777301549911499}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1088/2632-2153/accb26","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/accb26","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/accb26/pdf","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:0756982315e04c43962a76bf041ab767","is_oa":true,"landing_page_url":"https://doaj.org/article/0756982315e04c43962a76bf041ab767","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 4, Iss 3, p 035010 (2023)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1088/2632-2153/accb26","is_oa":true,"landing_page_url":"https://doi.org/10.1088/2632-2153/accb26","pdf_url":"https://iopscience.iop.org/article/10.1088/2632-2153/accb26/pdf","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/G3066426345","display_name":null,"funder_award_id":"11974078","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W1522301498","https://openalex.org/W1832693441","https://openalex.org/W1979544533","https://openalex.org/W1981368803","https://openalex.org/W1994880295","https://openalex.org/W2007395042","https://openalex.org/W2025444507","https://openalex.org/W2026907619","https://openalex.org/W2055745482","https://openalex.org/W2072565812","https://openalex.org/W2078571947","https://openalex.org/W2098405376","https://openalex.org/W2142501550","https://openalex.org/W2144112951","https://openalex.org/W2150893991","https://openalex.org/W2194775991","https://openalex.org/W2201563651","https://openalex.org/W2292646695","https://openalex.org/W2606780347","https://openalex.org/W2742127985","https://openalex.org/W2766856748","https://openalex.org/W2778051509","https://openalex.org/W2949095042","https://openalex.org/W2963083845","https://openalex.org/W2963351448","https://openalex.org/W2963731249","https://openalex.org/W2982083293","https://openalex.org/W2984234582","https://openalex.org/W3087684244","https://openalex.org/W3104644561","https://openalex.org/W3130218089","https://openalex.org/W3132250316","https://openalex.org/W3159653252","https://openalex.org/W3196868337","https://openalex.org/W3198969384","https://openalex.org/W3212512279","https://openalex.org/W4220722098","https://openalex.org/W4283333204","https://openalex.org/W4286795917","https://openalex.org/W4288067799","https://openalex.org/W4288419263","https://openalex.org/W4289597632","https://openalex.org/W4297733535","https://openalex.org/W6631190155","https://openalex.org/W6687483927","https://openalex.org/W6688533166","https://openalex.org/W6736685754","https://openalex.org/W6760045743","https://openalex.org/W6790920653","https://openalex.org/W6797464607","https://openalex.org/W6841661196"],"related_works":["https://openalex.org/W4293226380","https://openalex.org/W4313906399","https://openalex.org/W4321487865","https://openalex.org/W2811106690","https://openalex.org/W4239306820","https://openalex.org/W2947043951","https://openalex.org/W2318112981","https://openalex.org/W4312417841","https://openalex.org/W4225147082","https://openalex.org/W177192290"],"abstract_inverted_index":{"Abstract":[0],"Despite":[1],"the":[2,11,14,18,39,56,91,117,136,146,158,164,188],"successes":[3],"of":[4,13,55,93,130,149,160],"machine":[5],"learning":[6],"methods":[7],"in":[8],"physical":[9],"sciences,":[10],"prediction":[12],"Hamiltonian,":[15,118],"and":[16,74,98,128,176,185],"thus":[17],"electronic":[19,122,173],"properties,":[20],"is":[21,58,80],"still":[22],"unsatisfactory.":[23],"Based":[24],"on":[25],"graph":[26],"neural":[27],"network":[28],"(NN)":[29],"architecture,":[30],"we":[31],"present":[32,165],"an":[33],"extendable":[34],"NN":[35,73,108],"model":[36,95],"to":[37,76,82,156,171],"determine":[38],"Hamiltonian":[40,57,159],"from":[41],"ab":[42,137],"initio":[43,138],"data,":[44],"with":[45,145],"only":[46,154],"local":[47,63,87],"atomic":[48],"structures":[49,127],"as":[50,102,119,121,125],"inputs.":[51],"The":[52,66],"rotational":[53],"equivariance":[54],"achieved":[59],"by":[60],"our":[61,94,107,150],"complete":[62],"coordinates":[64],"(LCs).":[65],"LC":[67],"information,":[68],"encoded":[69],"using":[70,96,112],"a":[71,161,168],"convolutional":[72],"designed":[75],"preserve":[77],"Hermitian":[78],"symmetry,":[79],"used":[81],"map":[83],"hopping":[84],"parameters":[85],"onto":[86],"structures.":[88],"We":[89,104],"demonstrate":[90],"performance":[92],"graphene":[97],"SiGe":[99],"random":[100],"alloys":[101],"examples.":[103],"show":[105],"that":[106],"model,":[109,151],"although":[110],"trained":[111],"small-size":[113],"systems,":[114],"can":[115],"predict":[116,172],"well":[120],"properties":[123,174],"such":[124],"band":[126],"densities":[129],"states":[131],"for":[132,190],"large-size":[133],"systems":[134],"within":[135],"accuracy,":[139],"justifying":[140],"its":[141],"extensibility.":[142],"In":[143],"combination":[144],"high":[147],"efficiency":[148],"which":[152,178],"takes":[153],"seconds":[155],"get":[157],"1728-atom":[162],"system,":[163],"work":[166],"provides":[167,179],"general":[169],"framework":[170],"efficiently":[175],"accurately,":[177],"new":[180],"insights":[181],"into":[182],"computational":[183],"physics":[184],"will":[186],"accelerate":[187],"research":[189],"large-scale":[191],"materials.":[192]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":5}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2025-10-10T00:00:00"}