{"id":"https://openalex.org/W3097946704","doi":"https://doi.org/10.21105/joss.02563","title":"matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations","display_name":"matador: a Python library for analysing, curating and performing high-throughput density-functional theory calculations","publication_year":2020,"publication_date":"2020-10-27","ids":{"openalex":"https://openalex.org/W3097946704","doi":"https://doi.org/10.21105/joss.02563","mag":"3097946704"},"language":"en","primary_location":{"id":"doi:10.21105/joss.02563","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.02563","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.02563.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"diamond","oa_url":"https://joss.theoj.org/papers/10.21105/joss.02563.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074236095","display_name":"Matthew L. Evans","orcid":"https://orcid.org/0000-0002-1182-9098"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]},{"id":"https://openalex.org/I4210096386","display_name":"Bridge University","ror":"https://ror.org/00cbm0437","country_code":"SS","type":"education","lineage":["https://openalex.org/I4210096386"]}],"countries":["GB","SS"],"is_corresponding":true,"raw_author_name":"Matthew Evans","raw_affiliation_strings":["Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, U.K"],"raw_orcid":"https://orcid.org/0000-0002-1182-9098","affiliations":[{"raw_affiliation_string":"Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, U.K","institution_ids":["https://openalex.org/I241749","https://openalex.org/I4210096386"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082700445","display_name":"Andrew J. Morris","orcid":"https://orcid.org/0000-0001-7453-5698"},"institutions":[{"id":"https://openalex.org/I79619799","display_name":"University of Birmingham","ror":"https://ror.org/03angcq70","country_code":"GB","type":"education","lineage":["https://openalex.org/I79619799"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andrew Morris","raw_affiliation_strings":["School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, U.K"],"raw_orcid":"https://orcid.org/0000-0001-7453-5698","affiliations":[{"raw_affiliation_string":"School of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, U.K","institution_ids":["https://openalex.org/I79619799"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5074236095"],"corresponding_institution_ids":["https://openalex.org/I241749","https://openalex.org/I4210096386"],"apc_list":null,"apc_paid":null,"fwci":0.7328,"has_fulltext":true,"cited_by_count":19,"citation_normalized_percentile":{"value":0.6652835,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"5","issue":"54","first_page":"2563","last_page":"2563"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9998000264167786,"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":0.9998000264167786,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9775000214576721,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular 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/python","display_name":"Python (programming language)","score":0.8905953764915466},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5332906246185303},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5332149267196655},{"id":"https://openalex.org/keywords/density-functional-theory","display_name":"Density functional theory","score":0.5044399499893188},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.4707679748535156},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.3719460964202881},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.27542462944984436},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13354966044425964}],"concepts":[{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.8905953764915466},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5332906246185303},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5332149267196655},{"id":"https://openalex.org/C152365726","wikidata":"https://www.wikidata.org/wiki/Q1048589","display_name":"Density functional theory","level":2,"score":0.5044399499893188},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.4707679748535156},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.3719460964202881},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.27542462944984436},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13354966044425964},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.21105/joss.02563","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.02563","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.02563.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"}],"best_oa_location":{"id":"doi:10.21105/joss.02563","is_oa":true,"landing_page_url":"https://doi.org/10.21105/joss.02563","pdf_url":"https://joss.theoj.org/papers/10.21105/joss.02563.pdf","source":{"id":"https://openalex.org/S4210214273","display_name":"The Journal of Open Source Software","issn_l":"2475-9066","issn":["2475-9066"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315853","host_organization_name":"Open Journals","host_organization_lineage":["https://openalex.org/P4310315853"],"host_organization_lineage_names":["Open Journals"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Open Source Software","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1638439504","display_name":null,"funder_award_id":"EP/T026642/1","funder_id":"https://openalex.org/F4320320273","funder_display_name":"University of Cambridge"},{"id":"https://openalex.org/G258572227","display_name":null,"funder_award_id":"EP/T026642/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G4069894743","display_name":"EPSRC Centre for Doctoral Training in Computational Methods for Materials Science","funder_award_id":"EP/L015552/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G575274453","display_name":"CCP on Computational Electronic Structure of Condensed Matter (CCP9)","funder_award_id":"EP/M022595/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6664949287","display_name":"Collaborative Computational Project in NMR Crystallography","funder_award_id":"EP/T026642/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G8122051944","display_name":"Next Generation Solid-State Batteries","funder_award_id":"EP/P003532/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320312927","display_name":"Dell EMC","ror":"https://ror.org/05rejmm18"},{"id":"https://openalex.org/F4320320273","display_name":"University of Cambridge","ror":"https://ror.org/013meh722"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334632","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3097946704.pdf","grobid_xml":"https://content.openalex.org/works/W3097946704.grobid-xml"},"referenced_works_count":20,"referenced_works":["https://openalex.org/W2011301426","https://openalex.org/W2014386603","https://openalex.org/W2015197254","https://openalex.org/W2024745355","https://openalex.org/W2053947378","https://openalex.org/W2120145199","https://openalex.org/W2159752439","https://openalex.org/W2601081289","https://openalex.org/W2703298506","https://openalex.org/W2808338055","https://openalex.org/W2886249949","https://openalex.org/W2886753422","https://openalex.org/W2990692834","https://openalex.org/W3003257820","https://openalex.org/W3035965352","https://openalex.org/W3037061751","https://openalex.org/W3099878876","https://openalex.org/W3103145119","https://openalex.org/W3210758093","https://openalex.org/W6968342982"],"related_works":["https://openalex.org/W2341492732","https://openalex.org/W3187193180","https://openalex.org/W106542691","https://openalex.org/W4287027380","https://openalex.org/W1699080303","https://openalex.org/W4297799326","https://openalex.org/W3116064965","https://openalex.org/W3193760048","https://openalex.org/W2207495067","https://openalex.org/W1906486629"],"abstract_inverted_index":{"Evans":[0],"et":[1],"al.,":[2],"(2020).":[3],"matador:":[4],"a":[5],"Python":[6],"library":[7],"for":[8],"analysing,":[9],"curating":[10],"and":[11],"performing":[12],"high-throughput":[13],"density-functional":[14],"theory":[15],"calculations.":[16],"Journal":[17],"of":[18],"Open":[19],"Source":[20],"Software,":[21],"5(54),":[22],"2563,":[23],"https://doi.org/10.21105/joss.02563":[24]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
