{"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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.00001989011,0.0003195431,0.0002657731,0.0000137596,0.0002377962,0.00007823294,0.0006655911,0.0002776073,0.0003493129],"category_scores_gemma":[0.000163738,0.0002369324,0.0003682391,0.00009700838,0.0001400093,0.00003460383,0.0009539466,0.001455474,0.0001514527],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00008893092,"about_ca_system_score_gemma":0.00006738736,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00004379673,"about_ca_topic_score_gemma":0.000008566883,"domain_scores_codex":[0.9985431,0.00001819639,0.0003134183,0.0005374666,0.0001900223,0.0003977626],"domain_scores_gemma":[0.9984162,0.0001910649,0.0001520854,0.00103649,0.00008975057,0.0001144227],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"not_applicable","study_design_scores_codex":[0.0002038345,0.002193473,0.02236881,0.001823312,0.001516902,0.0001010224,0.0002850771,0.0002697031,0.7226984,0.003128221,0.04158343,0.2038278],"study_design_scores_gemma":[0.0001695176,0.00001097621,0.0009510529,0.000187919,0.00009674052,0.000001633183,0.00007684571,0.000120422,0.4697103,0.0158147,0.5124717,0.0003881597],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9351084,0.0003827408,0.0002395559,0.001308746,0.0003820303,0.0002521162,0.0001813785,0.0004742105,0.06167082],"genre_scores_gemma":[0.9753471,0.0001101187,0.000258314,0.0002738088,0.0004905818,0.0005431068,0.000382114,0.00003523378,0.0225596],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4708883,"threshold_uncertainty_score":0.9661822,"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."}}