{"id":"W2922167364","doi":"10.1139/cjc-2018-0437","title":"Molecular dynamics simulation on the morphology of 1,1-diamino-2,2-dinitroethylene (FOX-7) affected by dimethyl sulfoxide (DMSO) and temperature","year":2019,"lang":"en","type":"article","venue":"Canadian Journal of Chemistry","topic":"Crystallization and Solubility Studies","field":"Materials Science","cited_by":6,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Fundamental Research Funds for the Central Universities","keywords":"Chemistry; Dimethyl sulfoxide; van der Waals force; Crystal (programming language); Solvent; Molecular dynamics; Crystallization; Diffusion; Molecule; Dimethyl phthalate; Crystallography; Thermodynamics; Interaction energy; Morphology (biology); Physical chemistry; Computational chemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.000298743,0.0001112374,0.0002249718,0.00003611756,0.00006895715,0.00003619786,0.0001692868,0.0001086608,0.0003902588],"category_scores_gemma":[0.0004418165,0.00008229244,0.00005255628,0.0001025823,0.000163927,0.00004992603,0.00001485999,0.0001769705,0.000002277554],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001193171,"about_ca_system_score_gemma":0.000272661,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001629899,"about_ca_topic_score_gemma":0.000210759,"domain_scores_codex":[0.9992366,0.00006224687,0.0002605789,0.000125771,0.0001488564,0.0001658793],"domain_scores_gemma":[0.9990715,0.0001884706,0.0002115929,0.0001781071,0.000212881,0.0001374756],"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":[0.0000161225,0.00001131782,0.001087076,0.00003935236,0.00001667879,0.0000123132,0.0002711873,0.001964869,0.9962524,0.00004277718,0.0002458029,0.00004016498],"study_design_scores_gemma":[0.0005764404,0.00009859162,0.003926411,0.00008363491,0.00002768594,0.00004122714,0.0006679802,0.001096793,0.9922861,0.0002639195,0.0007609013,0.0001702986],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979486,0.000554888,0.00005488935,0.0008275547,0.0001120357,0.00008210642,0.00007746226,0.000003751691,0.0003387454],"genre_scores_gemma":[0.9994628,0.00001071838,0.00002903096,0.000214179,0.00001984751,8.07136e-7,0.00001094905,0.000009571925,0.000242118],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003966222,"threshold_uncertainty_score":0.427306,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005217506399766039,"score_gpt":0.2093184915789062,"score_spread":0.2041009851791402,"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."}}