{"id":"W2178019301","doi":"10.1149/ma2010-03/1/415","title":"Validation of LiFePO<sub>4</sub>/FePO<sub>4</sub> DFT Quantum Chemical Calculations","year":2010,"lang":"en","type":"article","venue":"ECS Meeting Abstracts","topic":"Thermal and Kinetic Analysis","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"Université du Québec à Montréal","funders":"","keywords":"Quantum chemical; Density functional theory; Quantum; Materials science; Computational chemistry; Chemistry; Physics; Quantum mechanics; Molecule","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":[0.0006100141,0.0005609078,0.0005759933,0.0004992511,0.0006912717,0.0005090446,0.001304276,0.0006154657,0.01028329],"category_scores_gemma":[0.002555933,0.0001806181,0.0002594544,0.0004244102,0.000291658,0.0006050074,0.0004107285,0.0005800425,0.001499986],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006259821,"about_ca_system_score_gemma":0.000646527,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005710784,"about_ca_topic_score_gemma":0.005684923,"domain_scores_codex":[0.9996771,0.00006974857,0.00001548684,0.00002811764,0.0001696256,0.00003997703],"domain_scores_gemma":[0.9990626,0.0003702873,0.0000261679,0.0001591631,0.0003595001,0.0000222447],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001297485,0.0008114307,0.01057903,0.002201925,0.0002621746,0.0007721688,0.000328358,0.6877038,0.09424897,0.076889,0.01599384,0.1089119],"study_design_scores_gemma":[0.0001126965,0.0003317243,0.002520341,0.00007611766,0.00003455302,0.00008442935,0.0001921311,0.9088849,0.07402664,0.006810609,0.006895838,0.00002994498],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8649446,0.0006097658,0.05366374,0.0009457154,0.0003482234,0.0003110769,0.008148681,0.001724717,0.06930342],"genre_scores_gemma":[0.9839713,0.0001558288,0.01217678,0.00007403288,0.00001278288,0.0001347895,0.001360511,0.0002070524,0.001906917],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01028329,"threshold_uncertainty_score":0.03440106,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01213796435435438,"score_gpt":0.235680008666966,"score_spread":0.2235420443126116,"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."}}