{"id":"W4283206358","doi":"10.1016/j.cpc.2022.108454","title":"Periodic boundary conditions effects on atomic dynamics analysis","year":2022,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Force Microscopy Techniques and Applications","field":"Physics and Astronomy","cited_by":13,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"National Research Council Canada; Russian Science Foundation","keywords":"Molecular dynamics; Boundary (topology); Periodic boundary conditions; Ab initio; Scattering; Statistical physics; Materials science; Lithium (medication); Silicon; Atomic physics; Molecular physics; Boundary value problem; Physics; Computational physics; Chemistry; Computational chemistry; Quantum mechanics; Mathematics; Mathematical analysis","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.001093007,0.0004657027,0.0004457136,0.0008114649,0.0009150447,0.001106778,0.0009491203,0.001093735,0.00397214],"category_scores_gemma":[0.009658948,0.0004598596,0.0003096327,0.0005125832,0.001313192,0.0016817,0.001059613,0.001238931,0.0004427242],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004578526,"about_ca_system_score_gemma":0.0007399466,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002661054,"about_ca_topic_score_gemma":0.002518774,"domain_scores_codex":[0.9995704,0.0001785904,0.00001978614,0.00005349436,0.0001365016,0.0000411453],"domain_scores_gemma":[0.9975031,0.001758858,0.0001105313,0.0002917496,0.0002305712,0.0001051876],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"theoretical_or_conceptual","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0004004824,0.0002262442,0.002448116,0.000428265,0.00008306557,0.001399409,0.0005272107,0.4189565,0.0547973,0.4432835,0.005639934,0.07180988],"study_design_scores_gemma":[0.00001946766,0.00003427679,0.0007573171,0.00004817267,0.00001729618,0.00007805771,0.00005371165,0.9364203,0.01357915,0.04678643,0.002183752,0.00002211909],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"methods","genre_gemma":"empirical","genre_scores_codex":[0.3580938,0.002648805,0.5882732,0.001549957,0.001254327,0.0001186319,0.0002856748,0.001005123,0.04677043],"genre_scores_gemma":[0.9183301,0.0008481925,0.071493,0.0001865493,0.000120531,0.0001254478,0.0001898186,0.0007892245,0.007917156],"genre_candidate":"empirical","genre_consensus":null,"teacher_disagreement_score":0.00397214,"threshold_uncertainty_score":0.01328814,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009060413455737928,"score_gpt":0.2798605167152799,"score_spread":0.270800103259542,"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."}}