{"id":"W4379932249","doi":"10.1016/j.cpc.2023.108800","title":"Band unfolding with a general transformation matrix: From code implementation to interpretation of photoemission spectra","year":2023,"lang":"en","type":"article","venue":"Computer Physics Communications","topic":"Electronic and Structural Properties of Oxides","field":"Materials Science","cited_by":4,"is_retracted":false,"has_abstract":false,"ca_institutions":"McMaster University","funders":"Agence Nationale de la Recherche; Canada Foundation for Innovation; Compute Canada","keywords":"Brillouin zone; Angle-resolved photoemission spectroscopy; Supercell; Primitive cell; Electronic band structure; Pseudopotential; Electronic structure; Physics; Condensed matter physics; Theoretical physics; Crystallography; Chemistry; Crystal structure","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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001106192,0.0001001936,0.0001416262,0.00005451176,0.0001828424,0.00006229342,0.0004427099,0.00002168109,0.00003125408],"category_scores_gemma":[0.000002514852,0.00008312451,0.00003618767,0.0002844021,0.00005001029,0.0003472406,0.00009982295,0.00007315313,0.0000312716],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00005681192,"about_ca_system_score_gemma":0.00004505243,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0002209334,"about_ca_topic_score_gemma":0.00008605317,"domain_scores_codex":[0.999201,0.00007268066,0.0002658236,0.000144198,0.0001597194,0.0001565639],"domain_scores_gemma":[0.9991692,0.00007620615,0.0001110132,0.0005096468,0.00009087375,0.00004311057],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0000642441,0.00002348565,0.00006991521,0.000020812,0.00001904079,1.453684e-7,0.006073287,0.008580538,0.9604053,0.004076112,0.0002247922,0.02044229],"study_design_scores_gemma":[0.0004796089,0.0002218749,0.002157472,0.0001297094,0.00003145558,0.000001193316,0.0004211245,0.459115,0.5319328,0.005073665,0.0002413671,0.000194721],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.7864472,0.00003587668,0.21247,0.0004602559,0.0000476315,0.0002459234,0.00005021973,0.00009297881,0.0001498853],"genre_scores_gemma":[0.933171,0.00003138953,0.06636948,0.00004894723,0.00004554852,0.0000277255,0.0002822926,0.00001115281,0.00001247177],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.4505345,"threshold_uncertainty_score":0.3389719,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02667870793615439,"score_gpt":0.3146265633522917,"score_spread":0.2879478554161373,"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."}}