{"id":"W2091484291","doi":"10.1103/physrevlett.103.055503","title":"Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure","year":2009,"lang":"en","type":"article","venue":"Physical Review Letters","topic":"High-pressure geophysics and materials","field":"Earth and Planetary Sciences","cited_by":76,"is_retracted":false,"has_abstract":true,"ca_institutions":"Steacie Institute for Molecular Sciences","funders":"","keywords":"Metadynamics; Anharmonicity; Enthalpy; Thermodynamics; Materials science; Phase (matter); Transformation (genetics); Range (aeronautics); Superconductivity; Phase transition; Molecular dynamics; Condensed matter physics; Physics; Chemistry; Computational chemistry; Quantum mechanics","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0001533899,0.0001904498,0.0001886202,0.0006228657,0.0004634791,0.000511091,0.0005610748,0.0004877837,0.0009241513],"category_scores_gemma":[0.0006705045,0.0002299961,0.000194168,0.0004232432,0.0005706188,0.0004831985,0.000237176,0.0004141398,0.0001020574],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004236781,"about_ca_system_score_gemma":0.0003065723,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001639692,"about_ca_topic_score_gemma":0.001833985,"domain_scores_codex":[0.9999393,0.000007622048,0.00000243216,0.00001479072,0.00002673671,0.000009222678],"domain_scores_gemma":[0.9998135,0.00007517205,0.00004340215,0.00002108525,0.00003548601,0.00001139538],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006371391,0.0001782305,0.02898173,0.0005129839,0.00006804366,0.0006529149,0.0006111538,0.1986845,0.6846215,0.04305194,0.0007916472,0.04120824],"study_design_scores_gemma":[0.0001244666,0.0003122349,0.02419655,0.0000195563,0.00003177917,0.0001930123,0.0002299208,0.8019131,0.1439672,0.02737888,0.001599504,0.00003380295],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9912087,0.0002129734,0.006104181,0.0001359369,0.0000063013,0.00001262743,0.0000731425,0.00008289995,0.002163305],"genre_scores_gemma":[0.9971932,0.00008818259,0.002431541,0.00000629674,0.000002644442,0.00001121154,0.0000746544,0.00001215904,0.0001802626],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001639692,"threshold_uncertainty_score":0.003260255,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01241577628475253,"score_gpt":0.2516268038170663,"score_spread":0.2392110275323138,"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."}}