Informatics-guided computational design of polyaromatic hydrocarbons suitable for use as hole transport materials

Supporting Information for: "Informatics-guided computational design of polyaromatic hydrocarbons suitable for use as hole transport materials" Authors:Ruicheng Li, Keisuke Maeda, Keisuke Kameda, Manabu Ihara, Sergei Manzhos --- This archive contains the source codes, molecular structures, and analysis scripts used in the above-mentioned study. Contents: 1. file SI_xTB_DFT_results.xlsx - Spreadsheet summarizing molecular IDs, SMILES encodings, and xTB/DFT-calculated (in respective tabs) properties of PAH molecules used in this study. Molecules are identified by the chemical formula and isomer number "_xx" added to the formula. These also serve as names of xyz files in the folders below. 2. folder "Molecular_structures/" containing - In_house_generated_molecules/generatesd_xyz.zip: XYZ files of all in-house generated polyaromatic hydrocarbon (PAH) molecules. - Selected_and_manually_built_molecules/: XYZ files of selected and manually constructed molecules used for charge transfer and mobility analysis. 3. folder "Python_Scripts/" containing - Python scripts for machine learning and property analysis. --- If you use this dataset, please cite the original publication.