Datasets of evaluated Covalent Organic Frameworks for photocatalysis

<p>We developed a workflow to evaluate covalent organic frameworks (COFs) for photocatalysis. As an input, we chose the CURATED COFs (doi:<a href="https://doi.org/10.24435/materialscloud:z6-jn">10.24435/materialscloud:z6-jn</a>), 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 <a href="https://github.com/bmourino/cof_photocatalysis">GitHub repository</a>). 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 <a href="https://github.com/bmourino/cofs_photocat_app">GitHub repository</a>). The bootstrapped_statistics.csv is the result of the statistical analysis with DABEST (Data Analysis with Bootstrap-coupled ESTimation, doi:<a href="https://doi.org/10.1038/s41592-019-0470-3">10.1038/s41592-019-0470-3</a>).</p>