{"id":"W4377292669","doi":"10.1021/acs.jctc.3c00182","title":"The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry","year":2023,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Chemical Physics Studies","field":"Physics and Astronomy","cited_by":342,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"H2020 Marie Skłodowska-Curie Actions; Basic Energy Sciences; Division of Chemistry; National Supercomputer Centre, Linköpings Universitet; Air Force Office of Scientific Research; Narodowe Centrum Badań i Rozwoju; HORIZON EUROPE Framework Programme; Minnesota Supercomputing Institute, University of Minnesota; University of California, Irvine; Office of Science; Alliance de recherche numérique du Canada; Fundación Bancaria Caixa d'Estalvis i Pensions de Barcelona; Grand Équipement National De Calcul Intensif; Novo Nordisk Fonden; European Commission; Università di Bologna; European Regional Development Fund; Academy of Finland; Centre National de la Recherche Scientifique; Knut och Alice Wallenbergs Stiftelse; Argonne National Laboratory; Uppsala Universitet; H2020 European Research Council; Lunds Universitet; Ministero dell’Istruzione, dell’Università e della Ricerca; Agencia Estatal de Investigación; Hebrew University of Jerusalem; Uppsala Multidisciplinary Center for Advanced Computational Science; Japan Society for the Promotion of Science; Linköpings Universitet; Ministero dell'Università e della Ricerca; Butler University; Eidgenössische Technische Hochschule Zürich; U.S. Department of Energy; Carl Tryggers Stiftelse för Vetenskaplig Forskning; Universität Wien; Universitat Rovira i Virgili; Partnership for Advanced Computing in Europe AISBL; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; École Normale Supérieure de Lyon; Deutsche Forschungsgemeinschaft; National University of Singapore; Ministry of Defence, Singapore; Stiftelsen Olle Engkvist Byggmästare; Generalitat de Catalunya; Trinity College Dublin; University of Manchester; Ministerul Cercetării, Inovării şi Digitalizării; Universität Rostock; Università degli Studi di Siena; Chemical Sciences, Geosciences, and Biosciences Division; ETH Zürich Foundation; Danmarks Frie Forskningsfond; Ministerio de Ciencia, Innovación y Universidades; University of Chicago; Royal Society; “la Caixa” Foundation; Ministerio de Ciencia e Innovación; Bowling Green State University; Helsingin Yliopisto; European Cooperation in Science and Technology; Texas Tech University; Oak Ridge National Laboratory; National Science Council; National Science Foundation; Horizon 2020 Framework Programme; Vetenskapsrådet; University of Minnesota; Novo Nordisk; Loughborough University","keywords":"Computer science; Focus (optics); Electronic structure; Computational science; Software; Molecular dynamics; Nanotechnology; Chemistry; Data science; Computational chemistry; Physics; Materials science","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":["open_science"],"consensus_categories":[],"category_scores_codex":[0.003491785,0.001489534,0.001310822,0.00227232,0.001129736,0.004452829,0.00635058,0.002362865,0.03978749],"category_scores_gemma":[0.008760898,0.001175831,0.001993924,0.002377392,0.001221685,0.004063239,0.006239878,0.007138621,0.01886154],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001280438,"about_ca_system_score_gemma":0.003866112,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002245612,"about_ca_topic_score_gemma":0.003300623,"domain_scores_codex":[0.9982013,0.0003975626,0.00008795611,0.0002306514,0.0009136273,0.0001689862],"domain_scores_gemma":[0.995348,0.00182665,0.000245108,0.0007589348,0.0009714509,0.000849771],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0004029608,0.0003727271,0.001119922,0.002318722,0.0003912178,0.0003595384,0.0004696313,0.05084115,0.0114318,0.1748995,0.4984226,0.2589703],"study_design_scores_gemma":[0.0004240852,0.0001403744,0.0005619533,0.0004634436,0.00007316247,0.0002980322,0.0000838025,0.2131888,0.0128039,0.1086416,0.6630792,0.0002415337],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.004357143,0.002162851,0.7994133,0.002566244,0.001339008,0.0004651563,0.009538806,0.141765,0.03839236],"genre_scores_gemma":[0.04157227,0.003850896,0.8422698,0.00178641,0.0007877339,0.002264367,0.02129919,0.07252951,0.01363985],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.9936494,"threshold_uncertainty_score":0.1331025,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01322972549819551,"score_gpt":0.2799522323367611,"score_spread":0.2667225068385656,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). 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