{"id":"https://openalex.org/W6893320669","doi":"https://doi.org/10.5281/zenodo.15529945","title":"SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations","display_name":"SPARC-X-API: Versatile Python Interface for Real-space Density Functional Theory Calculations","publication_year":2025,"publication_date":"2025-05-27","ids":{"openalex":"https://openalex.org/W6893320669","doi":"https://doi.org/10.5281/zenodo.15529945"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.15529945","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15529945","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":"article"},"type":"other","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.15529945","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Tian, Tian","orcid":"https://orcid.org/0000-0003-0634-0455"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Tian, Tian","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0003-0634-0455","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Timmerman, Lucas R","orcid":"https://orcid.org/0000-0001-5664-5762"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Timmerman, Lucas R","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0001-5664-5762","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Kumar, Shashikant","orcid":"https://orcid.org/0009-0001-5134-1580"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Kumar, Shashikant","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0009-0001-5134-1580","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Comer, Ben","orcid":"https://orcid.org/0000-0002-7528-0049"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Comer, Ben","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-7528-0049","affiliations":[]},{"author_position":"middle","author":{"id":null,"display_name":"Medford, Andrew J","orcid":"https://orcid.org/0000-0001-8311-9581"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Medford, Andrew J","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0001-8311-9581","affiliations":[]},{"author_position":"last","author":{"id":null,"display_name":"Suryanarayana, Phanish","orcid":"https://orcid.org/0000-0001-5172-0049"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Suryanarayana, Phanish","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0001-5172-0049","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":6,"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":true,"primary_topic":null,"topics":[],"keywords":[{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.8597999811172485},{"id":"https://openalex.org/keywords/documentation","display_name":"Documentation","score":0.5163000226020813},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.510699987411499},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.5059999823570251},{"id":"https://openalex.org/keywords/interfacing","display_name":"Interfacing","score":0.41999998688697815},{"id":"https://openalex.org/keywords/implementation","display_name":"Implementation","score":0.41670000553131104},{"id":"https://openalex.org/keywords/user-interface","display_name":"User interface","score":0.4072999954223633},{"id":"https://openalex.org/keywords/json","display_name":"JSON","score":0.39469999074935913}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8597999811172485},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7745000123977661},{"id":"https://openalex.org/C56666940","wikidata":"https://www.wikidata.org/wiki/Q788790","display_name":"Documentation","level":2,"score":0.5163000226020813},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.510699987411499},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5059999823570251},{"id":"https://openalex.org/C459310","wikidata":"https://www.wikidata.org/wiki/Q117801","display_name":"Computational science","level":1,"score":0.5008000135421753},{"id":"https://openalex.org/C2776303644","wikidata":"https://www.wikidata.org/wiki/Q1020499","display_name":"Interfacing","level":2,"score":0.41999998688697815},{"id":"https://openalex.org/C26713055","wikidata":"https://www.wikidata.org/wiki/Q245962","display_name":"Implementation","level":2,"score":0.41670000553131104},{"id":"https://openalex.org/C89505385","wikidata":"https://www.wikidata.org/wiki/Q47146","display_name":"User interface","level":2,"score":0.4072999954223633},{"id":"https://openalex.org/C2780416260","wikidata":"https://www.wikidata.org/wiki/Q2063","display_name":"JSON","level":2,"score":0.39469999074935913},{"id":"https://openalex.org/C99844830","wikidata":"https://www.wikidata.org/wiki/Q102441924","display_name":"Scaling","level":2,"score":0.38499999046325684},{"id":"https://openalex.org/C162319229","wikidata":"https://www.wikidata.org/wiki/Q175263","display_name":"Data structure","level":2,"score":0.37310001254081726},{"id":"https://openalex.org/C48044578","wikidata":"https://www.wikidata.org/wiki/Q727490","display_name":"Scalability","level":2,"score":0.3718999922275543},{"id":"https://openalex.org/C2780385302","wikidata":"https://www.wikidata.org/wiki/Q367158","display_name":"Protocol (science)","level":3,"score":0.35749998688697815},{"id":"https://openalex.org/C32833848","wikidata":"https://www.wikidata.org/wiki/Q4115054","display_name":"Extensibility","level":2,"score":0.32710000872612},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.28839999437332153},{"id":"https://openalex.org/C99613125","wikidata":"https://www.wikidata.org/wiki/Q165194","display_name":"Application programming interface","level":2,"score":0.27489998936653137},{"id":"https://openalex.org/C120314980","wikidata":"https://www.wikidata.org/wiki/Q180634","display_name":"Distributed computing","level":1,"score":0.2678999900817871},{"id":"https://openalex.org/C20136886","wikidata":"https://www.wikidata.org/wiki/Q749647","display_name":"Interoperability","level":2,"score":0.26429998874664307},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.26170000433921814},{"id":"https://openalex.org/C83283714","wikidata":"https://www.wikidata.org/wiki/Q121117","display_name":"Supercomputer","level":2,"score":0.2529999911785126},{"id":"https://openalex.org/C12269588","wikidata":"https://www.wikidata.org/wiki/Q132364","display_name":"Communications protocol","level":2,"score":0.2524999976158142},{"id":"https://openalex.org/C2780615836","wikidata":"https://www.wikidata.org/wiki/Q2471869","display_name":"USable","level":2,"score":0.25119999051094055}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.15529945","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15529945","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":"article"}],"best_oa_location":{"id":"doi:10.5281/zenodo.15529945","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.15529945","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":"article"},"sustainable_development_goals":[{"score":0.5489236116409302,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"Density":[0],"Functional":[1],"Theory":[2],"(DFT)":[3],"is":[4,203],"the":[5,22,51,90,111,119,125,137,184,195,201],"de":[6],"facto":[7],"workhorse":[8],"forlarge-scale":[9],"electronic":[10],"structure":[11],"calculations":[12],"in":[13,29,73,99,220],"chemistry":[14],"and":[15,33,47,60,78,133,161,176,194,213],"materials":[16],"science.While":[17],"plane-wave":[18],"DFT":[19,26,63,144],"implementations":[20],"remain":[21],"most":[23],"widely":[24],"used,real-space":[25],"provides":[27,150],"advantages":[28],"handling":[30],"complex":[31],"boundaryconditions":[32],"scaling":[34,53],"to":[35,96,109,128,204,223],"very":[36],"large":[37],"systems":[38],"by":[39],"allowing":[40,216],"for":[41,92,171,208,217],"theefficient":[42],"use":[43],"of":[44,68,155,200,230],"large-scale":[45],"supercomputers":[46],"linear-scaling":[48],"methodsthat":[49],"circumvent":[50],"cubic":[52],"bottleneck.":[54],"The":[55,82,198],"SPARC-X":[56],"project([https://github.com/SPARC-X](https://github.com/SPARC-X))":[57],"provideshighly":[58],"efficient":[59],"portable":[61],"real-space":[62],"codesfor":[64],"a":[65,93,105,165,178],"wide":[66],"range":[67],"first":[69],"principle":[70],"applications,":[71],"available":[72],"bothMatlab":[74],"(M-SPARC":[75],"[@xu_m-sparc-1.0_2020;":[76],"@zhang_m-sparc-2.0_2023])":[77],"C/C++(SPARC":[79],"[@xu_sparc-1.0_2021;":[80],"@zhang_sparc-2.0_2024]).":[81],"rapid":[83],"growthof":[84],"SPARC\u2019s":[85],"feature":[86],"set":[87],"has":[88],"created":[89],"need":[91],"fully":[94],"functionalinterface":[95],"drive":[97],"SPARC":[98,130,135,222],"high-throughput":[100],"calculations.":[101],"Here":[102],"weintroduce":[103],"SPARC-X-API,":[104],"Python":[106,196],"package":[107],"designed":[108],"bridge":[110],"SPARC-Xproject":[112],"with":[113,141,210],"broader":[114],"computational":[115],"frameworks.":[116],"Built":[117],"on":[118],"atomicsimulation":[120],"environment":[121],"(ASE":[122],"[@larsen_ase_2017])":[123],"standard,":[124],"SPARC-X-APIallows":[126],"users":[127,209],"handle":[129],"file":[131],"formats":[132],"run":[134],"calculationsthrough":[136],"same":[138],"interface":[139,207],"as":[140],"other":[142],"ASE-compatible":[143],"packages.Beyond":[145],"standard":[146],"ASE":[147],"capabilities,":[148],"SPARC-X-API":[149,202],"additionalfeatures":[151],"including":[152],"1)":[153],"support":[154],"SPARC-specific":[156],"setups,":[157],"includingcomplex":[158],"boundary":[159],"conditions":[160],"unit":[162],"conversion,":[163],"2)":[164],"JSON":[166],"schemaparsed":[167],"from":[168,183],"SPARC's":[169],"documentation":[170],"parameter":[172],"validation":[173],"andcompatibility":[174],"checks,":[175],"3)":[177],"comprehensive":[179],"socket":[180],"communication":[181],"layerderived":[182],"i-PI":[185],"protocol":[186],"[@ceriotti_i-pi-1.0_2014;@kapil_i-pi-2.0_2019]":[187],"facilitating":[188],"message":[189],"passing":[190],"between":[191],"low-level":[192],"Ccode":[193],"interface.":[197],"goal":[199],"provide":[205],"aneasy-to-use":[206],"diverse":[211],"needs":[212],"levels":[214],"ofexpertise,":[215],"minimal":[218],"effort":[219],"adapting":[221],"existingcomputational":[224],"workflows,":[225],"while":[226],"also":[227],"supporting":[228],"developers":[229],"advancedreal-space":[231],"methods.":[232]},"counts_by_year":[],"updated_date":"2025-11-06T06:51:31.235846","created_date":"2025-10-10T00:00:00"}
