Elucidating the Structure–Proton Transport Relationships in Covalent Organic Frameworks using Universal Machine-Learned Potentials

This repository contains the data for: Elucidating the Structure–Proton Transport Relationships in Covalent Organic Frameworks using Universal Machine-Learned Potentials: (1) The COF dataset contains the structure of the 280 COFs and their geometry properties. Note that the TpPa-COFs were based on Minami et al. (Chem Mater., 2024)'s dataset (see https://doi.org/10.1021/acs.chemmater.4c01351) (2) The fine-tuned uMLP model (cof.v1.0.pth) developed in this work, using the mattersim model (see preprint at arXiv:2405.04967). The fine-tuned uMLP is generated based on our protocol (see https://chemrxiv.org/doi/full/10.26434/chemrxiv.15004005/v1).