Thin film structures and transfer integrations

This record contains thin-film molecular structures and high-accuracy density functional theory (DFT) transfer integrals for molecular pairs. It serves as a downstream dataset for training and evaluating OCNet in intermolecular electronic-coupling prediction and multiscale charge-transport and carrier-mobility simulations. The dataset is associated with the article “Virtual characterization via knowledge-enhanced representation learning: from organic conjugated molecules to devices” (npj Computational Materials, 2025; DOI: 10.1038/s41524-025-01788-y).