{"id":"W4388654465","doi":"10.1038/s42254-023-00655-3","title":"How to verify the precision of density-functional-theory implementations via reproducible and universal workflows","year":2023,"lang":"en","type":"review","venue":"Nature Reviews Physics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":76,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Institute for Materials Research, Tohoku University; National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials; European Regional Development Fund; Department of Materials Science and Metallurgy, University of Cambridge; Gauss Centre for Supercomputing; Universität Paderborn; RWTH Aachen University; Engineering and Physical Sciences Research Council; Commissariat à l'Énergie Atomique et aux Énergies Alternatives; Danmarks Tekniske Universitet; Helmholtz-Zentrum Dresden-Rossendorf; École Polytechnique Fédérale de Lausanne; Universiteit Gent; Universität Wien; Austrian Science Fund; McMaster University; Partnership for Advanced Computing in Europe AISBL; European Commission; Division of Materials Research; Academia Sinica; Agencia Estatal de Investigación; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Paul Scherrer Institut; Fonds Wetenschappelijk Onderzoek; Vlaams Supercomputer Centrum; Vlaamse regering; Fonds De La Recherche Scientifique - FNRS; Central Michigan University; Forschungszentrum Jülich; ArcelorMittal; Villum Fonden; National Science Foundation","keywords":"Implementation; Computer science; Workflow; Density functional theory; Programming language; Theoretical computer science; Database; Chemistry; Computational chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.004884975,0.0004306432,0.001547134,0.0001139321,0.0003102505,0.0002165518,0.0008305759,0.0002678205,0.0001044127],"category_scores_gemma":[0.001722129,0.000263545,0.000311156,0.001323923,0.0001687592,0.0002275116,0.0006085716,0.0007399676,0.0002800061],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00009191251,"about_ca_system_score_gemma":0.0001805894,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001262545,"about_ca_topic_score_gemma":0.000008951483,"domain_scores_codex":[0.9959802,0.001402382,0.0007057654,0.001007115,0.0005763821,0.0003281435],"domain_scores_gemma":[0.9964602,0.0009310153,0.0009518784,0.001380717,0.0001791867,0.0000970244],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"design_other","study_design_gemma":"not_applicable","study_design_scores_codex":[0.00001245391,0.00002617034,0.000001956731,0.008106891,0.00003090589,0.000002382373,0.0001486381,0.00003987372,0.002226505,0.00790698,0.005486798,0.9760104],"study_design_scores_gemma":[0.00005857711,0.00004055969,0.00001223407,0.005066823,0.0003847059,0.00001375476,0.00001498686,0.00001067043,0.0002680435,0.002787854,0.9910643,0.0002774676],"study_design_candidate":"not_applicable","study_design_consensus":null,"genre_codex":"review","genre_gemma":"review","genre_scores_codex":[0.000067876,0.9872838,0.008389954,0.0002120807,0.001535876,0.002259378,0.00008675954,0.0000793502,0.00008492099],"genre_scores_gemma":[0.0000222587,0.99194,0.00610176,0.0001078833,0.000646258,0.0001378912,0.00007219872,0.00005719142,0.0009145284],"genre_candidate":"review","genre_consensus":"review","teacher_disagreement_score":0.9855775,"threshold_uncertainty_score":0.9999817,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.05766347456556221,"score_gpt":0.3648039347238886,"score_spread":0.3071404601583264,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}