Combining the optimal values for all the descriptors, we end up with a set of 13 COFs that are promising for the case study of overall water splitting. The structures of interest are represented by the dark green and blue dots in the specified bottom-left region in Figure , and detailed in Table . A thorough literature review shows that, to date, some of the filtered COFs have been explored for different photocatalytic processes, such as CO 2 reduction, which corroborates their usage as light harvesters. Most filtered COFs, however, have not yet been explored for photocatalytic HER/OER (79%, see Table ), thus highlighting the usefulness of the current work and suggesting further theoretical and/or experimental investigation. Among the 13 COFs, common substructures are 1,3,5-(triphenyl)benzene, pyrometallic diimide, tetraphenylmethane, and 1,3,5-tricyano-2,4,6tris(vinyl)benzene, see Figure . Common linkages are imine, imide, azo, and β-ketoenamine (with TIBT). Moreover, some COFs in the final list, such as TfpBDH and PI-COF-SR, display a similar backbone compared to donor-acceptor COFs designed strategically for photocatalytic OWS (Figure ). As a proof of concept, N x -COFs (x=0-3) were evaluated by this work as prospective candidates for photocatalytic HER and are already reported for this application. Indeed, it showed proper alignment of IP/EA, band gap values within the visible range that agree reasonably with experimental results and good results for effective masses (below 5 m e ), see Table for more details. Figure represents this series in colored squares. N 3 -COF, in particular, has its IP/EA straddling both HER and OER, thus could also be a candidate for OWS. Although its charge separation descriptor is slightly higher than our threshold of 0.5, it was nevertheless reported among the N x -COF series as the most effective HER photocatalyst when triethanolamine is chosen as the sacrificial donor. Furthermore, topology analysis with CrystalNets.jl 60 in the "all nodes" clustering was successfully performed for 300 structures. The distribution of topologies found is displayed in Figure . The results show that most structures aligned for OWS and individual HER and OER present honeycomb (hcb), augmented honeycomb (hca), fes, and hnb topologies.