{"id":"W6894178174","doi":"10.5281/zenodo.7874413","title":"VaspGibbs: A simple way to obtain Gibbs free energy from Vasp calculations","year":2023,"lang":"en","type":"other","venue":"Zenodo (CERN European Organization for Nuclear Research)","topic":"","field":"","cited_by":7,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Toronto","funders":"","keywords":"Moment of inertia; Vibration; Gibbs free energy; Energy (signal processing); Simple (philosophy); Set (abstract data type); Molecule; Symmetry (geometry); Normal mode","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":["insufficient_payload"],"consensus_categories":[],"category_scores_codex":[0.002359925,0.00418657,0.003670221,0.001871796,0.00239202,0.003843298,0.009693561,0.00379001,0.3544226],"category_scores_gemma":[0.006919028,0.003650547,0.003509193,0.002459407,0.0005645542,0.004563928,0.003581737,0.008962338,0.1412417],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00155485,"about_ca_system_score_gemma":0.001993406,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005064547,"about_ca_topic_score_gemma":0.005585662,"domain_scores_codex":[0.9981564,0.000337174,0.0001183698,0.0002203354,0.0008458224,0.0003219252],"domain_scores_gemma":[0.9970508,0.001291964,0.000117458,0.0003662681,0.0009261298,0.0002474339],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0003158515,0.0001867171,0.0008666939,0.001878347,0.0003365587,0.0003440637,0.0002819451,0.01019928,0.004773859,0.01319338,0.9285266,0.03909673],"study_design_scores_gemma":[0.00125587,0.0002161032,0.002410163,0.000704756,0.0002442207,0.0005510839,0.0002254083,0.1796096,0.04295973,0.04277859,0.7282333,0.0008111154],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"software","genre_gemma":"software","genre_scores_codex":[0.006615445,0.001121592,0.3068905,0.001099364,0.00190509,0.0004732322,0.08476465,0.553854,0.04327611],"genre_scores_gemma":[0.04882519,0.001728184,0.2027941,0.002386915,0.0003958334,0.003060675,0.09472682,0.6149636,0.03111872],"genre_candidate":"software","genre_consensus":"software","teacher_disagreement_score":0.3544226,"threshold_uncertainty_score":0.9208379,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03739074225431593,"score_gpt":0.2565214463527255,"score_spread":0.2191307040984096,"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."}}