{"id":"W2904105186","doi":"10.1107/s2052520618010442","title":"<i>A priori</i> bond-valence and bond-length calculations in rock-forming minerals","year":2018,"lang":"en","type":"article","venue":"Acta Crystallographica Section B Structural Science Crystal Engineering and Materials","topic":"Crystal Structures and Properties","field":"Materials Science","cited_by":10,"is_retracted":false,"has_abstract":true,"ca_institutions":"National Research Council Canada; University of Manitoba","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Valence bond theory; Chemistry; Bond order; Bond length; Bond energy; Single bond; Crystallography; Computational chemistry; Molecule; Crystal structure; Molecular orbital","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":[0.0008267112,0.000430646,0.0004779053,0.0009375549,0.0006699558,0.0007302267,0.002035207,0.0009191839,0.004244438],"category_scores_gemma":[0.002234423,0.0005167947,0.000532313,0.0008729051,0.0004726397,0.001630315,0.000600599,0.000768043,0.0008649008],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006417334,"about_ca_system_score_gemma":0.0007103315,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003288655,"about_ca_topic_score_gemma":0.003375064,"domain_scores_codex":[0.9997656,0.0000729785,0.00001162487,0.00002164449,0.000104408,0.0000237713],"domain_scores_gemma":[0.9994361,0.0002506828,0.00004425126,0.00009359491,0.0001423286,0.00003299479],"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":[0.00003739941,0.00004376155,0.001225318,0.0001280432,0.00003817286,0.00009542936,0.00008060734,0.8519,0.005799942,0.1115942,0.002259907,0.02679731],"study_design_scores_gemma":[0.000008186483,0.00001382664,0.0003647296,0.00001375901,0.000003864996,0.00002202373,0.0000185044,0.965844,0.001745692,0.02957504,0.002374621,0.00001580144],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.1450728,0.0007654864,0.820263,0.0003274202,0.000180809,0.00007089683,0.0009629104,0.001165608,0.03119121],"genre_scores_gemma":[0.5674123,0.0008702734,0.4217062,0.0001453106,0.00008551285,0.0002654698,0.0009067493,0.0009200922,0.007688127],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.004244438,"threshold_uncertainty_score":0.01419908,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007514881575340839,"score_gpt":0.221160689065851,"score_spread":0.2136458074905102,"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."}}