Downstream bimolecular models and properties of OCNet

The dataset for the transfer integrals of molecular crystals is derived from the OCELOT dimer dataset [1,2] created by Qianxiang Ai, Vinayak Bhat et al. The dataset for the transfer integrals of thin films is derived from our OCNet work. We additionally provide the neural network weights finetuned by OCNet based on these datasets. [1] Bhat, V.; Ganapathysubramanian, B.; Risko, C. Rapid Estimation of the Intermolecular Electronic Couplings and Charge-Carrier Mobilities of Crystalline Molecular Organic Semiconductors through a Machine Learning Pipeline. The Journal of Physical Chemistry Letters 2024, 15, 7206–7213. [2] Ai, Q.; Bhat, V.; Ryno, S. M.; Jarolimek, K.; Sornberger, P.; Smith, A.; Haley, M. M.; Anthony, J. E.; Risko, C. OCELOT: An infrastructure for data-driven research to discover and design crystalline organic semiconductors. The Journal of Chemical Physics 2021, 154 .