{"id":"W4230124600","doi":"10.26434/chemrxiv.8204159.v2","title":"Ab Initio Prediction of Metal-Organic Framework Structures","year":2019,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Ab initio; Crystal structure prediction; Metal-organic framework; Materials science; Topology (electrical circuits); Crystal structure; Ab initio quantum chemistry methods; Photocatalysis; Computational chemistry; Nanotechnology; Computer science; Molecule; Chemistry; Crystallography; Physical chemistry; Engineering; Catalysis; Organic chemistry","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":[0.0004689488,0.0006427051,0.0004997915,0.001256595,0.0008654448,0.0008025232,0.001038181,0.001270133,0.003233171],"category_scores_gemma":[0.001563839,0.000420824,0.0005224847,0.0007148117,0.0002938753,0.0005871508,0.0002929916,0.0007281083,0.000694507],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001076844,"about_ca_system_score_gemma":0.001500256,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01042248,"about_ca_topic_score_gemma":0.01273939,"domain_scores_codex":[0.9998071,0.00005515758,0.000006905723,0.00002315133,0.00007480256,0.00003294455],"domain_scores_gemma":[0.9995341,0.0002658427,0.00002903538,0.00004731823,0.00009585774,0.00002788409],"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":[0.0000586009,0.0000636795,0.001333237,0.0001482744,0.00003203125,0.0001410367,0.00004570158,0.9577112,0.004000837,0.02250236,0.001948672,0.01201427],"study_design_scores_gemma":[0.00001698113,0.000008154308,0.0001199754,0.000007747189,0.000003586569,0.000009294304,0.0000110897,0.9941905,0.001074196,0.003990416,0.0005636294,0.000004430461],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.6050075,0.001703018,0.3279308,0.0008910389,0.000183277,0.0001800095,0.006599126,0.005280087,0.05222518],"genre_scores_gemma":[0.8685608,0.0005237906,0.1262638,0.00008837425,0.0000270832,0.00019971,0.002343674,0.0004004897,0.0015922],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01042248,"threshold_uncertainty_score":0.02072358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02288996473049612,"score_gpt":0.2519404958826481,"score_spread":0.229050531152152,"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."}}