{"id":"W4399213490","doi":"10.1021/acs.jctc.4c00213","title":"Spin-Polarized Conceptual Density Functional Theory from the Convex Hull","year":2024,"lang":"en","type":"article","venue":"Journal of Chemical Theory and Computation","topic":"Advanced Thermodynamics and Statistical Mechanics","field":"Physics and Astronomy","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University; Queen's University","funders":"H2020 Marie Skłodowska-Curie Actions; Alliance de recherche numérique du Canada; Ministerio de Ciencia e Innovación; Natural Sciences and Engineering Research Council of Canada; Queen's University; Canada Research Chairs; Compute Canada; Canarie","keywords":"Density functional theory; Convex hull; Spin (aerodynamics); Functional theory; Regular polygon; Hull; Physics; Computer science; Theoretical physics; Materials science; Quantum mechanics; Mathematics; Geometry","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001618999,0.0008466964,0.001000639,0.001701835,0.0009745125,0.002846927,0.002225849,0.001497005,0.005048721],"category_scores_gemma":[0.002959727,0.0004663346,0.001148368,0.00116655,0.002994517,0.003999961,0.00262429,0.002086441,0.0008420078],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001562776,"about_ca_system_score_gemma":0.001253432,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001860651,"about_ca_topic_score_gemma":0.001500104,"domain_scores_codex":[0.9991106,0.0003289757,0.00003634995,0.00007888133,0.0003603393,0.00008492985],"domain_scores_gemma":[0.9989694,0.0003180736,0.00009854729,0.0002849758,0.0002157315,0.0001130919],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"theoretical_or_conceptual","study_design_scores_codex":[0.000001889122,0.00000507173,0.00003048458,0.00001255581,0.000002579018,0.00001237609,0.00001988173,0.005900853,0.0001166136,0.9925844,0.0002587019,0.00105451],"study_design_scores_gemma":[0.000003267651,0.000006493729,0.00005129382,0.00001158355,0.000001879207,0.00002147273,0.00001851257,0.1142571,0.00008331616,0.8840671,0.001470726,0.000007125298],"study_design_candidate":"theoretical_or_conceptual","study_design_consensus":"theoretical_or_conceptual","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.01834763,0.0004283726,0.9536543,0.001067822,0.0001216137,0.00004212849,0.0002776882,0.00007851565,0.02598187],"genre_scores_gemma":[0.6390865,0.001606793,0.3406975,0.001193686,0.0005210888,0.0006249679,0.001072544,0.000405545,0.01479135],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005048721,"threshold_uncertainty_score":0.01688963,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01034672919909025,"score_gpt":0.2586896442785375,"score_spread":0.2483429150794472,"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."}}