{"id":"W4318669990","doi":"10.1021/jacs.2c12095","title":"Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials","year":2023,"lang":"en","type":"article","venue":"Journal of the American Chemical Society","topic":"Metal-Organic Frameworks: Synthesis and Applications","field":"Chemistry","cited_by":44,"is_retracted":false,"has_abstract":true,"ca_institutions":"McGill University","funders":"Narodowe Centrum Nauki; Natural Sciences and Engineering Research Council of Canada; Canada Research Chairs; University of Birmingham; Engineering and Physical Sciences Research Council; Leverhulme Trust","keywords":"Crystal structure prediction; Chemistry; Phase diagram; Intuition; Ab initio; Network topology; Crystal structure; Metal-organic framework; Combustion; Topology (electrical circuits); Statistical physics; Phase (matter); Crystallography; Computer science; Physical chemistry; Organic chemistry; Physics","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":[0.0003700908,0.0004105579,0.0002761984,0.0004277266,0.0005373763,0.0005054999,0.0005129745,0.0005310058,0.001729834],"category_scores_gemma":[0.0009047884,0.0002253865,0.0002550395,0.0002931958,0.0002765352,0.0004889698,0.0002494943,0.0005803594,0.0001569891],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009893379,"about_ca_system_score_gemma":0.000734393,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002912257,"about_ca_topic_score_gemma":0.006324902,"domain_scores_codex":[0.9998702,0.00002705261,0.000004521884,0.00001796289,0.00005680037,0.0000234232],"domain_scores_gemma":[0.9997483,0.0001283063,0.00002343686,0.00002846159,0.0000609038,0.00001059238],"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":[0.000195364,0.0001508644,0.003547258,0.0003425957,0.00004220955,0.0001841739,0.00006076024,0.8796589,0.05178795,0.04107779,0.002344904,0.02060721],"study_design_scores_gemma":[0.00002516967,0.00004400423,0.000347937,0.000009090612,0.000006003574,0.00001263166,0.00002053842,0.9757127,0.01979578,0.003365143,0.0006540284,0.000007063071],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.947006,0.0005201459,0.0336138,0.0002558789,0.00003168662,0.00005702933,0.001088147,0.0003333174,0.01709382],"genre_scores_gemma":[0.9790928,0.0001080174,0.02005228,0.00001406645,0.000003362594,0.00003353021,0.0004247522,0.00003921649,0.0002319132],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002912257,"threshold_uncertainty_score":0.007178128,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01932920864459664,"score_gpt":0.2662285806318112,"score_spread":0.2468993719872146,"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."}}