{"id":"W2313984269","doi":"10.1557/opl.2013.164","title":"<i>Ab initio</i> based large-scale screening of hypothetical MOFs for carbon capture application","year":2013,"lang":"en","type":"article","venue":"MRS Proceedings","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Ottawa","funders":"","keywords":"Materials science; Ab initio; Adsorption; Metal-organic framework; Vanadium; Nanotechnology; Physical chemistry; Chemistry; Organic chemistry","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":[0.0003196732,0.0004509563,0.0006465295,0.0003886929,0.0009415591,0.0005243651,0.001268721,0.0007897068,0.00814282],"category_scores_gemma":[0.000754424,0.000209211,0.0005307619,0.0004854377,0.0003239037,0.0005674327,0.0004056962,0.000708097,0.0005844306],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007755388,"about_ca_system_score_gemma":0.0005399982,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.007410684,"about_ca_topic_score_gemma":0.0108146,"domain_scores_codex":[0.9998161,0.00003245921,0.000006514907,0.00002088151,0.00008581404,0.00003820525],"domain_scores_gemma":[0.9997876,0.00009620786,0.00001255715,0.00003342086,0.00005578848,0.00001447703],"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":[0.001071523,0.0006483534,0.004902292,0.002134653,0.0003008843,0.00124963,0.0004831269,0.5229424,0.2534456,0.09053822,0.05765022,0.06463316],"study_design_scores_gemma":[0.00008471552,0.0002207852,0.001723712,0.00002837463,0.00003677375,0.0001220865,0.0001470289,0.9080715,0.07607106,0.007811754,0.005619123,0.00006306676],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.8454664,0.001539998,0.06537914,0.003373961,0.0003743778,0.0002904084,0.005823747,0.002751895,0.07499995],"genre_scores_gemma":[0.97068,0.000359176,0.02508074,0.0003412013,0.00003916152,0.0001200307,0.001143546,0.0001566358,0.002079514],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00814282,"threshold_uncertainty_score":0.02724046,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0126192979150562,"score_gpt":0.2248816052389371,"score_spread":0.2122623073238809,"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."}}