2026-10-13T00:57:35Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33951382 2026-09-21T09:02:42Z category_25258 item_type_3 month_year_09_2026

Processed Data for Local Atomic Charge and Molecular Polarizability Prediction Using Distance Ordered Z Matrix Text 坤龙 岳 (25081234) Computational chemistry Z matrix local atomic charge molecular polarizability BERT machine learning atomistic property prediction <p dir="ltr">This dataset provides the processed distance ordered Z matrix text tables and reference labels used for local atomic charge prediction and molecular polarizability prediction in this study.</p><p><br></p><p dir="ltr">The archive contains element specific training, validation, and test tables for local atomic charges, together with training, validation, and 52 molecule test tables for molecular polarizability. Each sample contains a distance ordered Z matrix text representation and its reference property value.</p><p><br></p><p dir="ltr">The molecular crystal NMR chemical shift data and the associated numerical representation and cutoff radius subsets are derived from the Cambridge Structural Database and are therefore not redistributed here. Code and instructions for reconstructing these CSD derived data are provided in the accompanying code repository: [replace with your GitHub URL].</p> 2026-09-21T09:02:42Z Dataset Dataset 10.6084/m9.figshare.33951382.v1 https://figshare.com/articles/dataset/Processed_Data_for_Local_Atomic_Charge_and_Molecular_Polarizability_Prediction_Using_Distance_Ordered_Z_Matrix_Text/33951382 CC BY 4.0