{"id":"W4416051271","doi":"10.48550/arxiv.2508.15559","title":"The CP2K Program Package Made Simple","year":2025,"lang":"en","type":"preprint","venue":"ArXiv.org","topic":"Advanced Physical and Chemical Molecular Interactions","field":"Chemistry","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Bundesministerium für Bildung und Forschung; Sächsische Aufbaubank; Deutsche Forschungsgemeinschaft; Alliance de recherche numérique du Canada; Natural Sciences and Engineering Research Council of Canada; European Commission","keywords":"Focus (optics); Simple (philosophy); Code (set theory); Software; Software package; Range (aeronautics); Phase (matter); State (computer science)","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":[0.001299064,0.001624989,0.001773746,0.0009924481,0.001045756,0.002048585,0.003624877,0.001209658,0.08868335],"category_scores_gemma":[0.004677785,0.001172138,0.001654438,0.001430243,0.0005472834,0.002346302,0.002201617,0.004425173,0.03647906],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006720357,"about_ca_system_score_gemma":0.002225275,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003974599,"about_ca_topic_score_gemma":0.004699268,"domain_scores_codex":[0.9994202,0.0001293501,0.00005328339,0.0001416725,0.0001688772,0.00008680652],"domain_scores_gemma":[0.9989063,0.0005897037,0.00006687013,0.0001472174,0.000207295,0.00008256099],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"not_applicable","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0005737378,0.0001895944,0.001298341,0.003150161,0.0004568325,0.0003647407,0.0003585812,0.04594766,0.004916,0.09517701,0.7618547,0.08571266],"study_design_scores_gemma":[0.0003759522,0.00006987427,0.0007589213,0.0002621604,0.0001224969,0.0002969366,0.00007112201,0.1894299,0.009816714,0.09024314,0.7083988,0.0001539979],"study_design_candidate":"not_applicable","study_design_consensus":"not_applicable","genre_codex":"methods","genre_gemma":"software","genre_scores_codex":[0.01109643,0.00125916,0.4948921,0.001075202,0.001038329,0.0005864768,0.126709,0.2965482,0.06679517],"genre_scores_gemma":[0.0696782,0.001509649,0.5669231,0.001337829,0.0002275432,0.004115878,0.1519332,0.1711061,0.03316847],"genre_candidate":"software","genre_consensus":null,"teacher_disagreement_score":0.08868335,"threshold_uncertainty_score":0.2966754,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02246842160494602,"score_gpt":0.3147597154784262,"score_spread":0.2922912938734802,"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."}}