{"id":"W2997320538","doi":"10.1063/1.5131329","title":"Equation of state and first principles prediction of the vibrational matrix shift of solid parahydrogen","year":2019,"lang":"en","type":"article","venue":"The Journal of Chemical Physics","topic":"Quantum, superfluid, helium dynamics","field":"Physics and Astronomy","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"Ontario Ministry of Research and Innovation; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; Canada Foundation for Innovation","keywords":"Extrapolation; Spin isomers of hydrogen; Equation of state; Path integral Monte Carlo; Compressibility; Adiabatic process; Thermodynamics; Statistical physics; Monte Carlo method; Diffusion Monte Carlo; Chemistry; Physics; Path integral formulation; Quantum mechanics; Hybrid Monte Carlo; Mathematics; Mathematical analysis; Hydrogen; Markov chain Monte Carlo","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":[0.0005583692,0.0003727814,0.0005707586,0.0006207893,0.0007424477,0.0006235321,0.001033573,0.001009202,0.002660229],"category_scores_gemma":[0.001303292,0.0002915457,0.0004452494,0.0005672149,0.0009012609,0.0007583043,0.0005029886,0.0007795087,0.0002699562],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001023947,"about_ca_system_score_gemma":0.001340716,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005651209,"about_ca_topic_score_gemma":0.002907844,"domain_scores_codex":[0.9997737,0.00005320472,0.00000591884,0.00001796712,0.0001001875,0.00004897178],"domain_scores_gemma":[0.9995043,0.0002233233,0.00004245499,0.0000728798,0.0001187248,0.00003834881],"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":[0.00005930244,0.00006290512,0.001496676,0.00008101239,0.00001695657,0.000182554,0.0001134211,0.9386506,0.006541891,0.04909011,0.0006561034,0.00304844],"study_design_scores_gemma":[0.00001076897,0.0000114305,0.000252763,0.000003400162,0.000001673629,0.000009408728,0.000009176681,0.9958599,0.0005654968,0.003147899,0.0001228414,0.000005242637],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8986624,0.0002159017,0.07911995,0.0004426039,0.00005772561,0.0001107756,0.0009796649,0.0003473805,0.02006346],"genre_scores_gemma":[0.9790599,0.0001412205,0.01841443,0.00009336838,0.00001802951,0.0002017094,0.0005834865,0.0001586055,0.00132922],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005651209,"threshold_uncertainty_score":0.01123661,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01203023252277254,"score_gpt":0.2303056631289957,"score_spread":0.2182754306062231,"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."}}