{"id":"W6946402436","doi":"10.34734/fzj-2023-04521","title":"How to verify the precision of density-functional-theory implementations via reproducible and universal workflows","year":2024,"lang":"en","type":"article","venue":"JuSER Publikationsportal","topic":"Biological and pharmacological studies of plants","field":"Medicine","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Engineering and Physical Sciences Research Council","keywords":"Reliability (semiconductor); Workflow; Range (aeronautics); Implementation; Transferability; Table (database); State (computer science); Protocol (science); Periodic boundary conditions","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":[0.0003952953,0.0000864395,0.0001334535,0.0000728032,0.0001577903,0.00004490497,0.00005698943,0.00005482194,0.0004462196],"category_scores_gemma":[0.000189687,0.00004853907,0.00005646565,0.0003862171,0.00008717251,0.0001340866,0.00007317172,0.0001504657,0.00001735483],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002306243,"about_ca_system_score_gemma":0.00003960499,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002182229,"about_ca_topic_score_gemma":0.00003771524,"domain_scores_codex":[0.9992144,0.00003655059,0.0001628837,0.0002862155,0.0001717281,0.0001282414],"domain_scores_gemma":[0.9993428,0.0002647943,0.00003495278,0.0001485314,0.0001190209,0.00008990115],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"observational","study_design_scores_codex":[0.002295021,0.0008957041,0.2602925,0.0003153819,0.001571839,0.0001954982,0.00239612,0.00007252074,0.07847419,0.1448735,0.2763992,0.2322186],"study_design_scores_gemma":[0.0003839277,0.0002519319,0.8483264,0.00003562544,0.0001883292,0.00003157531,0.0006460735,0.00008507664,0.001122382,0.003427091,0.1453962,0.0001053249],"study_design_candidate":"observational","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9737086,0.0005526639,0.002950422,0.02061452,0.0004044624,0.0004953824,0.00005961138,0.00007927635,0.001135107],"genre_scores_gemma":[0.9954989,0.00007745346,0.0007214486,0.0006130825,0.0001772299,0.00002905406,0.0001147498,0.000005301958,0.002762796],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.588034,"threshold_uncertainty_score":0.4885792,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04239461330602257,"score_gpt":0.3015690363823395,"score_spread":0.2591744230763169,"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."}}