{"id":"W2534516301","doi":"10.1021/acs.cgd.6b01038","title":"Evaluation of Shear-Slip Transitions in Crystalline Aspirin by Density-Functional Theory","year":2016,"lang":"en","type":"article","venue":"Crystal Growth & Design","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Okanagan University College; University of British Columbia, Okanagan Campus; University of British Columbia; Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Western Canada Research Grid; Compute Canada","keywords":"Density functional theory; Metastability; Shear (geology); Intermolecular force; Aspirin; Slip (aerodynamics); Polymorphism (computer science); Chemistry; Degenerate energy levels; Crystallography; Thermodynamics; Materials science; Chemical physics; Computational chemistry; Mechanics; Molecule; Mineralogy; Physics; Composite material; Organic 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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001083071,0.0007691702,0.001217262,0.0008433862,0.0009081071,0.0008678036,0.001089031,0.001169606,0.00267216],"category_scores_gemma":[0.001217724,0.0004235705,0.0009100288,0.0006262733,0.0008753259,0.0007030847,0.0004818455,0.0008369575,0.0001958098],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001182756,"about_ca_system_score_gemma":0.001732315,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01041241,"about_ca_topic_score_gemma":0.009139738,"domain_scores_codex":[0.9997558,0.00008412758,0.00001064729,0.00001755281,0.00008084239,0.00005112528],"domain_scores_gemma":[0.9992238,0.0004974515,0.00005562535,0.00005012007,0.0001205463,0.00005246451],"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":[0.0001449317,0.0001245228,0.001978951,0.0003025894,0.0000616352,0.0002696133,0.00006405986,0.9682443,0.004481917,0.01992791,0.0004571832,0.003942301],"study_design_scores_gemma":[0.0000127981,0.00002943398,0.0002649134,0.000008372354,0.000006418891,0.00000703854,0.0000176611,0.9979492,0.0004060224,0.001210423,0.00008259508,0.000005222514],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9362835,0.001009644,0.04570185,0.0005642918,0.00005497946,0.0001442855,0.0007100714,0.000211787,0.01531953],"genre_scores_gemma":[0.9811451,0.0005259497,0.01640112,0.00009126787,0.00002424685,0.0001928465,0.000592404,0.00006487643,0.0009622115],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01041241,"threshold_uncertainty_score":0.02070355,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03012583478326972,"score_gpt":0.2528218813328595,"score_spread":0.2226960465495898,"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."}}