{"id":"W1527018161","doi":"10.1063/1.1773924","title":"Reconciliation of <i>ab initio</i> theory and experimental elastic properties of Al2O3","year":2004,"lang":"en","type":"article","venue":"Applied Physics Letters","topic":"High-pressure geophysics and materials","field":"Earth and Planetary Sciences","cited_by":82,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada","funders":"","keywords":"Ab initio; Ab initio quantum chemistry methods; Thermodynamics; Materials science; Sign (mathematics); Experimental data; Computational chemistry; Condensed matter physics; Theoretical physics; Statistical physics; Physics; Chemistry; Quantum mechanics; Molecule; Mathematics; Mathematical analysis","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002180758,0.0004917964,0.000427717,0.001023705,0.001028144,0.00130992,0.001928839,0.0009194717,0.00101524],"category_scores_gemma":[0.005610715,0.0004075092,0.000397761,0.001037949,0.0009206732,0.00168907,0.0006610967,0.001368929,0.0002534641],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001626076,"about_ca_system_score_gemma":0.001013594,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00205862,"about_ca_topic_score_gemma":0.002620232,"domain_scores_codex":[0.9987552,0.0003152527,0.0000816394,0.0001145981,0.0006640645,0.00006916445],"domain_scores_gemma":[0.9981577,0.0007671817,0.0001312141,0.000505179,0.0004119664,0.0000268239],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001194731,0.0005241489,0.0157728,0.0009944834,0.0002837198,0.0008953505,0.0007055104,0.2821338,0.1894918,0.3999632,0.01318006,0.09486041],"study_design_scores_gemma":[0.0001385224,0.00008340686,0.005060318,0.0001129444,0.00005473682,0.0001533634,0.0003018864,0.7173726,0.1783628,0.08666606,0.01160805,0.00008539075],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7855344,0.003297254,0.1475083,0.01137832,0.0009567557,0.00008930331,0.001268773,0.00204044,0.04792644],"genre_scores_gemma":[0.9895241,0.0004876107,0.00851514,0.0003240016,0.00006089103,0.00004529705,0.0003806877,0.0001609118,0.0005014747],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002180758,"threshold_uncertainty_score":0.01179802,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01151641779713544,"score_gpt":0.1827601396212525,"score_spread":0.171243721824117,"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."}}