{"id":"W1997204600","doi":"10.1107/s0108768107055292","title":"Charge-density studies of energetic materials: CL-20 and FOX-7","year":2008,"lang":"en","type":"article","venue":"Acta Crystallographica Section B Structural Science","topic":"Energetic Materials and Combustion","field":"Engineering","cited_by":33,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Alzheimer Society Research Program; Australian Synchrotron","keywords":"Electron density; Charge density; Molecule; Chemistry; Multipole expansion; Crystal (programming language); Chemical bond; Electron; Molecular physics; Atomic physics; Crystallography; Physics; Nuclear physics","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"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":[0.0002178506,0.0001504075,0.0002319246,0.0001865097,0.0003315768,0.00003176549,0.0001440066,0.00006143317,0.0000472868],"category_scores_gemma":[0.00004743161,0.0001236601,0.00003160219,0.0005514481,0.0006419958,0.0002965544,0.00006757615,0.00006287487,1.144317e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00002743278,"about_ca_system_score_gemma":0.00001448744,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002880856,"about_ca_topic_score_gemma":0.00001756549,"domain_scores_codex":[0.9989707,0.0000283875,0.0002601552,0.0002383883,0.0002634756,0.0002388464],"domain_scores_gemma":[0.9995452,0.00002347877,0.00007138121,0.0001638361,0.0001330871,0.0000630676],"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":[0.000008422357,0.000002536628,0.0006242205,0.00005796344,0.00001535059,0.000001588767,0.0002275053,0.0002503266,0.998341,0.0002958023,0.00004641735,0.0001289015],"study_design_scores_gemma":[0.0004371615,0.0001874793,0.1105808,0.00006756868,0.00004242832,0.000337878,0.000242135,0.00251038,0.8807923,0.002873764,0.001381435,0.0005467539],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9980725,0.0002617975,0.0000602905,0.0000461169,0.001245839,0.00008390078,0.000007658342,0.0001396171,0.00008226772],"genre_scores_gemma":[0.9986859,0.0008968308,0.000292947,0.00001166885,0.00007924374,0.000006967278,0.00000328639,0.000009795324,0.00001337205],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.1175487,"threshold_uncertainty_score":0.5042712,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01421724704264711,"score_gpt":0.2252197535975806,"score_spread":0.2110025065549335,"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."}}