{"id":"W2153508918","doi":"10.1107/s0108767399011009","title":"Atoms in crystals – from experimental charge densities","year":2000,"lang":"en","type":"article","venue":"Acta Crystallographica Section A Foundations of Crystallography","topic":"Crystallography and molecular interactions","field":"Chemistry","cited_by":47,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Electron density; Fragmentation (computing); Hydrogen; Charge density; Molecule; Atoms in molecules; Atomic physics; Electron; Charge (physics); Density functional theory; Chemistry; Computational chemistry; Materials science; Molecular physics; Physics; Quantum mechanics; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":false,"about_ca":true,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.002557324,0.0008147089,0.001358597,0.00179473,0.001679897,0.003340012,0.003102908,0.001246292,0.01296178],"category_scores_gemma":[0.006062275,0.001125061,0.0008426363,0.00273479,0.001614722,0.00480654,0.002916154,0.003509797,0.004201137],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001567291,"about_ca_system_score_gemma":0.001268642,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003327804,"about_ca_topic_score_gemma":0.004344586,"domain_scores_codex":[0.9976972,0.0004699388,0.0001561102,0.0004107194,0.001161086,0.0001049321],"domain_scores_gemma":[0.9980634,0.0004050256,0.0001150156,0.0008314144,0.000528199,0.00005698606],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004266725,0.0001966912,0.005296524,0.001555934,0.0001657191,0.0003076124,0.001013106,0.02501141,0.1117279,0.6407353,0.0411046,0.1724585],"study_design_scores_gemma":[0.0002155008,0.0001895785,0.003077842,0.0004429745,0.00009649296,0.0005748529,0.0006976887,0.1338559,0.1569235,0.4655676,0.2381002,0.0002578439],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.097852,0.009474556,0.7669848,0.002766268,0.001709893,0.0004572122,0.01378137,0.006442372,0.1005316],"genre_scores_gemma":[0.4078093,0.007671552,0.5436683,0.0009108229,0.0003494257,0.0008204801,0.02150966,0.002660401,0.01459995],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.01296178,"threshold_uncertainty_score":0.04336149,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01048652696827979,"score_gpt":0.2508575630941859,"score_spread":0.2403710361259062,"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."}}