{"id":"W4391655146","doi":"10.1016/j.chemphys.2024.112229","title":"Compilation and deciphering MoS2’s physical properties: Accurate benchmark DFT simulations and assessment of advanced quantum methods","year":2024,"lang":"en","type":"article","venue":"Chemical Physics","topic":"2D Materials and Applications","field":"Materials Science","cited_by":16,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"University of Hail","keywords":"Hybrid functional; Band gap; Lattice constant; Density functional theory; Context (archaeology); Chemistry; Lattice (music); Electronic structure; Computational chemistry; Condensed matter physics; Physics; Quantum mechanics","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":[0.0001130817,0.000111733,0.0001996567,0.00001039318,0.000063532,0.0000919399,0.00006941898,0.00003277343,0.00001761277],"category_scores_gemma":[0.00002555871,0.00009129957,0.00002626017,0.0001111167,0.0001320461,0.0002289143,0.000100826,0.00007115585,0.00000218501],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002220153,"about_ca_system_score_gemma":0.00003153573,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.000003904659,"about_ca_topic_score_gemma":1.1026e-7,"domain_scores_codex":[0.9992684,0.00003154604,0.0002123567,0.0002601013,0.0001050876,0.0001225112],"domain_scores_gemma":[0.9995105,0.0001860152,0.00006118967,0.0001442145,0.00004612558,0.0000519053],"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":[0.000005332533,0.00004376643,0.00001857151,0.0001473719,0.000005593477,1.198109e-7,0.000272805,0.001105333,0.9814814,0.01128449,0.00001067712,0.005624517],"study_design_scores_gemma":[0.00009947272,0.00001889706,0.0002976747,0.00008044533,0.00002576191,6.928695e-7,0.00004260795,0.2181531,0.7635891,0.01727799,0.0003031002,0.0001111783],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9745256,0.0001155916,0.02467711,0.00007375656,0.00007602174,0.0001369644,0.0001069275,0.00006012568,0.0002279483],"genre_scores_gemma":[0.9661276,0.00001613991,0.03364632,0.00001222574,0.000113703,0.00003126688,0.00003027756,0.00001378784,0.000008681423],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.2178923,"threshold_uncertainty_score":0.3723088,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04944676501795506,"score_gpt":0.3902852289938412,"score_spread":0.3408384639758861,"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."}}