{"id":"https://openalex.org/W7108609579","doi":"https://doi.org/10.5281/zenodo.17652034","title":"Transferable long-range interactions in machine-learned interatomic potentials: Dataset","display_name":"Transferable long-range interactions in machine-learned interatomic potentials: Dataset","publication_year":2025,"publication_date":"2025-12-04","ids":{"openalex":"https://openalex.org/W7108609579","doi":"https://doi.org/10.5281/zenodo.17652034"},"language":null,"primary_location":{"id":"doi:10.5281/zenodo.17652034","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.17652034","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.17652034","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Zaverkin, Viktor","orcid":"https://orcid.org/0000-0001-9940-8548"},"institutions":[{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Zaverkin, Viktor","raw_affiliation_strings":["NEC Laboratories Europe"],"raw_orcid":"https://orcid.org/0000-0001-9940-8548","affiliations":[{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Ferraz, Matheus","orcid":"https://orcid.org/0000-0002-6958-3115"},"institutions":[{"id":"https://openalex.org/I4210149017","display_name":"OncoImmune (United States)","ror":"https://ror.org/04dj5bz65","country_code":"US","type":"company","lineage":["https://openalex.org/I4210149017"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ferraz, Matheus","raw_affiliation_strings":["NEC OncoImmunity"],"raw_orcid":"https://orcid.org/0000-0002-6958-3115","affiliations":[{"raw_affiliation_string":"NEC OncoImmunity","institution_ids":["https://openalex.org/I4210149017"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Alesiani, Francesco","orcid":"https://orcid.org/0000-0003-4413-7247"},"institutions":[{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alesiani, Francesco","raw_affiliation_strings":["NEC Laboratories Europe"],"raw_orcid":"https://orcid.org/0000-0003-4413-7247","affiliations":[{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Christiansen, Henrik","orcid":"https://orcid.org/0000-0003-1718-6334"},"institutions":[{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Christiansen, Henrik","raw_affiliation_strings":["NEC Laboratories Europe"],"raw_orcid":"https://orcid.org/0000-0003-1718-6334","affiliations":[{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Takamoto, Makoto","orcid":null},"institutions":[{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Takamoto, Makoto","raw_affiliation_strings":["NEC Laboratories Europe"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Errica, Federico","orcid":"https://orcid.org/0000-0001-5181-2904"},"institutions":[{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Errica, Federico","raw_affiliation_strings":["NEC Laboratories Europe"],"raw_orcid":"https://orcid.org/0000-0001-5181-2904","affiliations":[{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]},{"author_position":"last","author":{"id":null,"display_name":"Niepert, Mathias","orcid":"https://orcid.org/0000-0002-8401-3751"},"institutions":[{"id":"https://openalex.org/I100066346","display_name":"University of Stuttgart","ror":"https://ror.org/04vnq7t77","country_code":"DE","type":"education","lineage":["https://openalex.org/I100066346"]},{"id":"https://openalex.org/I4210089015","display_name":"Sharp Laboratories of Europe (United Kingdom)","ror":"https://ror.org/0075mfb88","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210089015"]}],"countries":["DE","GB"],"is_corresponding":false,"raw_author_name":"Niepert, Mathias","raw_affiliation_strings":["University of Stuttgart","NEC Laboratories Europe"],"raw_orcid":"https://orcid.org/0000-0002-8401-3751","affiliations":[{"raw_affiliation_string":"University of Stuttgart","institution_ids":["https://openalex.org/I100066346"]},{"raw_affiliation_string":"NEC Laboratories Europe","institution_ids":["https://openalex.org/I4210089015"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"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":null,"topics":[],"keywords":[{"id":"https://openalex.org/keywords/transferability","display_name":"Transferability","score":0.6966999769210815},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.5485000014305115},{"id":"https://openalex.org/keywords/coulomb","display_name":"Coulomb","score":0.527400016784668},{"id":"https://openalex.org/keywords/interatomic-potential","display_name":"Interatomic potential","score":0.5188000202178955},{"id":"https://openalex.org/keywords/particle","display_name":"Particle (ecology)","score":0.48170000314712524},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.44510000944137573},{"id":"https://openalex.org/keywords/energy","display_name":"Energy (signal processing)","score":0.42089998722076416},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.3506999909877777}],"concepts":[{"id":"https://openalex.org/C61272859","wikidata":"https://www.wikidata.org/wiki/Q7834031","display_name":"Transferability","level":3,"score":0.6966999769210815},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5485000014305115},{"id":"https://openalex.org/C9342510","wikidata":"https://www.wikidata.org/wiki/Q25406","display_name":"Coulomb","level":3,"score":0.527400016784668},{"id":"https://openalex.org/C2776372370","wikidata":"https://www.wikidata.org/wiki/Q3399989","display_name":"Interatomic potential","level":3,"score":0.5188000202178955},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.5081999897956848},{"id":"https://openalex.org/C2778517922","wikidata":"https://www.wikidata.org/wiki/Q7140482","display_name":"Particle (ecology)","level":2,"score":0.48170000314712524},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.44510000944137573},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.4253999888896942},{"id":"https://openalex.org/C186370098","wikidata":"https://www.wikidata.org/wiki/Q442787","display_name":"Energy (signal processing)","level":2,"score":0.42089998722076416},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.4092000126838684},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35740000009536743},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.3506999909877777},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.33149999380111694},{"id":"https://openalex.org/C41999313","wikidata":"https://www.wikidata.org/wiki/Q489328","display_name":"Molecular physics","level":1,"score":0.3140000104904175},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.29649999737739563},{"id":"https://openalex.org/C2983946233","wikidata":"https://www.wikidata.org/wiki/Q4088109","display_name":"Nearest neighbour","level":2,"score":0.29499998688697815},{"id":"https://openalex.org/C60478076","wikidata":"https://www.wikidata.org/wiki/Q3036835","display_name":"Reference data","level":2,"score":0.28679999709129333},{"id":"https://openalex.org/C84551667","wikidata":"https://www.wikidata.org/wiki/Q155640","display_name":"Potential energy","level":2,"score":0.28630000352859497},{"id":"https://openalex.org/C3020065929","wikidata":"https://www.wikidata.org/wiki/Q11379","display_name":"Total energy","level":3,"score":0.2775000035762787},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.26460000872612},{"id":"https://openalex.org/C45374587","wikidata":"https://www.wikidata.org/wiki/Q12525525","display_name":"Computation","level":2,"score":0.25600001215934753},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.2506999969482422}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.17652034","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.17652034","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.5281/zenodo.17652034","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.17652034","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"The":[0,22],"point-charge":[1],"datasets":[2,70],"contain":[3],"synthetic":[4],"configurations":[5],"of":[6,26,79],"particles":[7,29],"with":[8,43],"fixed":[9],"charges":[10],"(\u00b11e),":[11],"where":[12],"energies":[13],"and":[14,55,92],"forces":[15,125],"are":[16],"dominated":[17,85],"by":[18,86],"the":[19,52,66,77,100],"Coulomb":[20],"interactions.":[21],"PBC-512":[23],"dataset":[24],"consists":[25],"512":[27],"charged":[28],"in":[30,83,115,121,126,131],"a":[31,38,72],"40":[32],"\u00c5":[33,132],"periodic":[34,47],"box":[35],"obtained":[36],"from":[37,99,105],"molecular":[39],"dynamics":[40],"simulation":[41],"performed":[42],"OpenMM.":[44],"From":[45],"each":[46],"frame,":[48],"isolated":[49],"clusters":[50],"containing":[51],"central":[53],"particle":[54],"its":[56],"89,":[57],"179,":[58],"or":[59],"269":[60],"nearest":[61],"neighbors":[62],"were":[63],"extracted,":[64],"yielding":[65],"ISO-90/180/270":[67],"datasets.":[68],"These":[69],"provide":[71],"controlled":[73],"benchmark":[74],"for":[75,113],"assessing":[76],"transferability":[78],"machine-learned":[80],"interatomic":[81],"potentials":[82],"systems":[84],"long-range":[87],"electrostatics.":[88],"Reference":[89],"energies,":[90],"forces,":[91],"atomic":[93],"positions":[94,130],"can":[95],"be":[96],"accessed":[97],"directly":[98],".extxyz":[101],"files":[102],"using":[103],"ASE:":[104],"ase.io":[106],"import":[107],"read":[108],"traj":[109],"=":[110],"read('box_edge_40.0.extxyz',":[111],"':')":[112],"atoms":[114],"traj:":[116],"print(atoms.info['REF_energy'])":[117],"#":[118,124,129],"total":[119],"energy":[120],"eV":[122],"print(atoms.arrays['REF_forces'])":[123],"eV/\u00c5":[127],"print(atoms.get_positions())":[128]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2025-12-05T00:00:00"}
