{"id":"W2165887857","doi":"10.1109/hpcs.2007.34","title":"Utilizing Averaged Configuations from Molecular Dynamics Simulation Trajectories","year":2007,"lang":"en","type":"article","venue":"","topic":"Material Dynamics and Properties","field":"Materials Science","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"","keywords":"Trajectory; Granularity; Molecular dynamics; Computer science; Visualization; Nanosecond; Statistical physics; Scale (ratio); Dynamics (music); Physics; Data mining","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":[0.0005993899,0.0005102757,0.0007332423,0.001414904,0.0004180506,0.001303532,0.0008336441,0.0003774954,0.001055167],"category_scores_gemma":[0.005112017,0.000512603,0.0003954183,0.001375679,0.0005149809,0.001871601,0.0006837274,0.0006114312,0.0001912724],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008113485,"about_ca_system_score_gemma":0.0009193688,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005866186,"about_ca_topic_score_gemma":0.007899754,"domain_scores_codex":[0.9996353,0.00007530882,0.00003751965,0.00008242756,0.000143047,0.0000263379],"domain_scores_gemma":[0.9985465,0.0004440725,0.0002068947,0.0004765611,0.0002158311,0.0001100713],"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":[0.0002043073,0.00006659298,0.007532467,0.000117378,0.0001613367,0.0002196287,0.0001817826,0.8723291,0.02494559,0.01801537,0.0007398673,0.07548662],"study_design_scores_gemma":[0.000005093846,0.00001920788,0.0007824393,0.000004975448,0.00001101919,0.00002550693,0.00001100297,0.9914477,0.003402505,0.003881946,0.000389323,0.00001934517],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"methods","genre_gemma":"methods","genre_scores_codex":[0.3874396,0.0004227594,0.6028798,0.0001780516,0.0001047758,0.00008433647,0.0007150687,0.003995265,0.004180412],"genre_scores_gemma":[0.8713717,0.0003861144,0.1264714,0.00003625786,0.00003705314,0.00008170639,0.0007563063,0.0003818854,0.0004776132],"genre_candidate":"methods","genre_consensus":"methods","teacher_disagreement_score":0.005866186,"threshold_uncertainty_score":0.01166409,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01819965746332932,"score_gpt":0.2627210444298374,"score_spread":0.2445213869665081,"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."}}