{"id":"W2057530040","doi":"10.1063/1.1357792","title":"On the determination of orientational configurational temperature from computer simulation","year":2001,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Phase Equilibria and Thermodynamics","field":"Engineering","cited_by":13,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"","keywords":"Space (punctuation); Statistical physics; Thermodynamics; Phase (matter); Phase space; Molecule; Chemical physics; Chemistry; Materials science; Physics; Computational chemistry; Computer science; 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001318295,0.0008941947,0.001173151,0.001518205,0.001038838,0.001183194,0.001464399,0.0009804757,0.003370025],"category_scores_gemma":[0.01086783,0.0006486804,0.0005628781,0.001452385,0.001591729,0.001493855,0.001435482,0.001586887,0.001216253],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001480514,"about_ca_system_score_gemma":0.001285076,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005556131,"about_ca_topic_score_gemma":0.003975346,"domain_scores_codex":[0.9993482,0.0002304981,0.00002773396,0.00005383674,0.0002830288,0.00005659357],"domain_scores_gemma":[0.997183,0.001803182,0.0001444289,0.0003534797,0.0004382599,0.00007763186],"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":[0.00005846659,0.00004976458,0.0006940296,0.0001525401,0.00002818811,0.0001400448,0.0001038243,0.7553754,0.004673176,0.2088722,0.0008877536,0.02896465],"study_design_scores_gemma":[0.000005815842,0.000007486828,0.000194401,0.00002822612,0.000002994998,0.0000251832,0.000007185367,0.9572501,0.001098243,0.04051954,0.0008464518,0.00001431192],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.05896622,0.001255953,0.9115009,0.0005987292,0.0001188472,0.0002016302,0.0002991422,0.001092964,0.02596569],"genre_scores_gemma":[0.6637363,0.003490508,0.3238875,0.0002446361,0.0001337838,0.0008120148,0.000548486,0.001123395,0.006023271],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.005556131,"threshold_uncertainty_score":0.0112738,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009617486544343676,"score_gpt":0.228432231700796,"score_spread":0.2188147451564524,"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."}}