{"id":"W4378770453","doi":"10.17863/cam.102005","title":"How to verify the precision of density-functional-theory implementations via reproducible and universal workflows","year":2023,"lang":"en","type":"preprint","venue":"arXiv (Cornell University)","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":5,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"Agencia Estatal de Investigación; National Center of Competence in Research Materials’ Revolution: Computational Design and Discovery of Novel Materials; Engineering and Physical Sciences Research Council; Gauss Centre for Supercomputing; Universität Paderborn; RWTH Aachen University; Commissariat à l'Énergie Atomique et aux Énergies Alternatives; Danmarks Tekniske Universitet; Villum Fonden; Forschungszentrum Jülich; Vlaams Supercomputer Centrum; Fonds Wetenschappelijk Onderzoek; Partnership for Advanced Computing in Europe AISBL; Universiteit Gent; European Regional Development Fund; European Commission; Vlaamse regering; Fonds De La Recherche Scientifique - FNRS; Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung; Universität Wien; National Science Foundation","keywords":"Computer science; Pseudopotential; Density functional theory; Range (aeronautics); Workflow; Reliability (semiconductor); Transferability; Periodic boundary conditions; Protocol (science); Computation; Implementation; Theoretical computer science; Algorithm; Boundary value problem; Physics; Programming language; Materials science; Quantum mechanics; Machine learning","routes":{"ca_aff":true,"ca_fund":false,"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":[],"consensus_categories":[],"category_scores_codex":[0.002238188,0.0002569145,0.0003226235,0.0002640343,0.0004030175,0.0002017014,0.0008903533,0.0001449798,0.0003067736],"category_scores_gemma":[0.0005900908,0.0002313231,0.00009449782,0.0006364257,0.0003406468,0.0002513401,0.002254426,0.0003105329,0.0001276351],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001253802,"about_ca_system_score_gemma":0.0001512763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0004602803,"about_ca_topic_score_gemma":0.0001596075,"domain_scores_codex":[0.9973506,0.0005548435,0.0002427465,0.001305815,0.0002192721,0.0003267161],"domain_scores_gemma":[0.99747,0.0005177115,0.0003537672,0.001287826,0.0002379922,0.0001327447],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.0006054537,0.00008641062,0.007776512,0.0002019503,0.00007702542,0.00008213936,0.001508044,0.6354476,0.2867952,0.06442604,0.002290606,0.0007030257],"study_design_scores_gemma":[0.003179856,0.0009345746,0.1919774,0.001100879,0.001247776,0.0000693963,0.007529365,0.1234696,0.1807135,0.4791823,0.007025196,0.003570117],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.814135,0.00001307302,0.1831982,0.000663159,0.001177547,0.0004824052,0.00005523218,0.0001350766,0.0001402433],"genre_scores_gemma":[0.992538,0.0000370904,0.002586393,0.00006064882,0.0001124817,0.000003123411,0.00002206548,0.00002698609,0.004613155],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.511978,"threshold_uncertainty_score":0.9433082,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0771590327361965,"score_gpt":0.2277854677364719,"score_spread":0.1506264350002754,"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."}}