{"id":"W2927508313","doi":"10.1016/j.commatsci.2019.03.045","title":"Bulk and surface properties of gypsum: A comparison between classical force fields and dispersion-corrected DFT calculations","year":2019,"lang":"en","type":"article","venue":"Computational Materials Science","topic":"Calcium Carbonate Crystallization and Inhibition","field":"Materials Science","cited_by":27,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Gypsum; Density functional theory; Dispersion (optics); Force field (fiction); London dispersion force; Ionic bonding; Surface force; Work (physics); Field (mathematics); Surface (topology); Chemistry; Materials science; Chemical physics; Thermodynamics; Ion; Computational chemistry; van der Waals force; Molecule; Composite material; Mechanics; Physics; Optics","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":[0.0002830785,0.0004859739,0.000787107,0.000410698,0.0003788683,0.0004462518,0.001113327,0.0006653588,0.003001833],"category_scores_gemma":[0.0006182937,0.0001994302,0.0004311627,0.0007408928,0.0002552202,0.0004344358,0.0003788197,0.000459266,0.0002721131],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006781662,"about_ca_system_score_gemma":0.0006958843,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01274268,"about_ca_topic_score_gemma":0.01241785,"domain_scores_codex":[0.9999199,0.00001313229,0.000002614158,0.000008205712,0.00003365481,0.00002247412],"domain_scores_gemma":[0.9998179,0.00008607499,0.00001158153,0.00002285647,0.00004853799,0.000013083],"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":[0.0008092863,0.0002045297,0.003850622,0.001579555,0.0002177298,0.0005944945,0.0002081444,0.8959902,0.0316954,0.02906744,0.007315672,0.02846693],"study_design_scores_gemma":[0.0001324882,0.0001424858,0.002885935,0.00005156699,0.00004682435,0.0000339302,0.0001010223,0.9841017,0.007505973,0.003391031,0.001588098,0.00001895483],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9704801,0.00184207,0.0061267,0.0004429783,0.00009811502,0.00003648732,0.002053243,0.0002628282,0.01865733],"genre_scores_gemma":[0.9928207,0.000703649,0.003568706,0.00009543255,0.00002640893,0.00005110836,0.001167373,0.00009442531,0.001472291],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01274268,"threshold_uncertainty_score":0.02533698,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0235811006215533,"score_gpt":0.2614440617907592,"score_spread":0.2378629611692059,"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."}}