{"id":"W2471520762","doi":"10.1063/1.4958636","title":"Communication: Two types of flat-planes conditions in density functional theory","year":2016,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Machine Learning in Materials Science","field":"Materials Science","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada; Fonds Wetenschappelijk Onderzoek; Compute Canada","keywords":"Electron; Physics; Integer (computer science); Discontinuity (linguistics); Type (biology); Polarization (electrochemistry); Spin polarization; Geometry; Mathematics; Condensed matter physics; Atomic physics; Quantum mechanics; Mathematical analysis; 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":[],"consensus_categories":[],"category_scores_codex":[0.001396926,0.00006252434,0.0001619917,0.00001867327,0.00004490427,0.00001102215,0.0004442967,0.00002218938,0.0004521572],"category_scores_gemma":[0.0002734578,0.00003223204,0.00003676554,0.00008801473,0.0004269834,0.0001738616,0.00008758647,0.0001154416,0.00003993796],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0000270377,"about_ca_system_score_gemma":0.00005007032,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000009894922,"about_ca_topic_score_gemma":0.000001122019,"domain_scores_codex":[0.9989972,0.0002946776,0.0002983992,0.00005526996,0.0002554847,0.00009903417],"domain_scores_gemma":[0.9982642,0.000975218,0.0003509338,0.0002286687,0.000150739,0.00003021935],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0001004076,0.00003175071,0.0005237297,0.000005396623,0.000003696151,4.89231e-7,0.0001354443,0.0004946378,0.990087,0.008265434,0.0002287203,0.0001232978],"study_design_scores_gemma":[0.0002992996,0.00002019162,0.002226381,0.00007292722,0.00001557369,0.00003474659,0.00001956599,0.00005889884,0.8682197,0.1289531,0.00003198674,0.00004762303],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9960818,0.0000420166,0.002792144,0.0005784018,0.0001348728,0.00002979703,0.000007426401,0.000006379113,0.000327116],"genre_scores_gemma":[0.9989763,0.00001094159,0.0007722151,0.00006606257,0.0001363879,5.76542e-7,9.822496e-7,0.000004371865,0.00003216257],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1218672,"threshold_uncertainty_score":0.4950804,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01449868481342992,"score_gpt":0.2689431750031657,"score_spread":0.2544444901897358,"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."}}