{"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":"codex-gemma-dda1882f352a","candidate_categories":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.00136745,0.0002142785,0.0002291833,0.0002036123,0.00009408412,0.00002092045,0.0001473309,0.0001699489,0.002557808],"category_scores_gemma":[0.0003003103,0.0001841711,0.0002084863,0.0002841422,0.0001839275,0.0002304803,0.0000237835,0.000184876,0.000009231021],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001633784,"about_ca_system_score_gemma":0.000187987,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002427873,"about_ca_topic_score_gemma":0.00003001443,"domain_scores_codex":[0.9978317,0.0003466131,0.0004542775,0.0003801912,0.0007001948,0.000287032],"domain_scores_gemma":[0.9986787,0.0002999412,0.0001277662,0.0002918848,0.0004994777,0.0001022733],"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":[0.0002565045,0.0003691605,0.0001433996,0.00003877409,0.0001115985,0.000007179205,0.0001723945,0.0004048078,0.9912977,0.002658871,0.001150506,0.003389123],"study_design_scores_gemma":[0.007943332,0.0002930314,0.002654392,0.0007871877,0.0009151555,0.0001478882,0.000968333,0.002574855,0.8771114,0.1022123,0.003296021,0.001096076],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3605615,0.0003298356,0.6307175,0.0003715825,0.00009170813,0.0003008424,0.0002087085,0.00009009125,0.007328218],"genre_scores_gemma":[0.9986578,0.0000172501,0.0005352527,0.00005210732,0.00006332903,0.0001068634,0.00009680617,0.00003148166,0.0004391215],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.6380963,"threshold_uncertainty_score":0.998354,"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."}}