{"id":"W2892529001","doi":"10.1039/c8cp04014a","title":"Density-functional description of alkalides: introducing the alkalide state","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Thermal and Kinetic Analysis","field":"Materials Science","cited_by":11,"is_retracted":false,"has_abstract":true,"ca_institutions":"Dalhousie University","funders":"Natural Sciences and Engineering Research Council of Canada; Compute Canada","keywords":"State (computer science); Density functional theory; Statistical physics; Materials science; Thermodynamics; Computer science; Computational chemistry; Physics; Chemistry; Algorithm","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":[],"consensus_categories":[],"category_scores_codex":[0.0001409896,0.0001923673,0.0002951696,0.000005694089,0.0001124668,0.0000417834,0.0003208354,0.00004492998,0.0002726544],"category_scores_gemma":[0.00009080761,0.0001360764,0.000185711,0.0002532006,0.0007092568,0.0001305842,0.0001645538,0.0001803514,0.000146285],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004867811,"about_ca_system_score_gemma":0.00003568306,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00005129786,"about_ca_topic_score_gemma":5.473763e-7,"domain_scores_codex":[0.9986241,0.0000316951,0.0002630668,0.0003810825,0.0004106607,0.0002894019],"domain_scores_gemma":[0.9989223,0.0001234882,0.0001757226,0.0004369655,0.0002495815,0.00009193194],"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":[0.00006044042,0.0001600175,0.00003444597,0.00003467693,0.00002813539,4.705068e-7,0.0002851731,0.0001710566,0.9978528,0.000197844,0.0006137313,0.0005612021],"study_design_scores_gemma":[0.0001630071,0.00001640101,0.00008420437,0.00001755189,0.00007441319,0.000002805411,0.00004919672,0.002888778,0.9785406,0.01786245,0.0001417988,0.0001588053],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.990236,0.00001008944,0.008320753,0.0001887357,0.00006562742,0.00005211122,0.00001914727,0.00005296052,0.001054595],"genre_scores_gemma":[0.996938,0.000001270986,0.0003505546,0.0001152856,0.002275863,0.000009016525,0.00002539345,0.00001732765,0.0002672442],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01931222,"threshold_uncertainty_score":0.5549033,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01594273686083201,"score_gpt":0.2250243656889191,"score_spread":0.2090816288280871,"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."}}