Datasets of evaluated Covalent Organic Frameworks for photocatalysis

We developed a workflow to evaluate covalent organic frameworks (COFs) for photocatalysis. As an input, we chose the CURATED COFs (doi:10.24435/materialscloud:z6-jn), a database of experimental COFs. We performed density functional theory (DFT) calculations, and post-processed the result with in-house codes available on GitHub (see GitHub repository). The dataset in cofs_descriptors.csv is the full dataset with all of our computed descriptors, and an application was developed to allow for interactively exploring the results (see GitHub repository). The bootstrapped_statistics.csv is the result of the statistical analysis with DABEST (Data Analysis with Bootstrap-coupled ESTimation, doi:10.1038/s41592-019-0470-3).

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École Polytechnique Fédérale de Lausanne EPFL
Switzerland

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