Finally, we observed that, in general, CDP-MOFs with lower effective masses showed, in detriment, higher chances of charge recombination. This means that whenever the charge transport descriptor is in the desired range, the charge separation descriptor is not. However, rod MOFs (Figure ) and open shell MOFs (Figure ) stood out by meeting both charge transport and charge separation criteria simultaneously. Additionally, a few MOFs are predicted to have low-lying linker-to-metal node charge transfer (e.g., mn21-ol36, with the Ti/Zr metal node, and vcs-mn39-ol3, with the Mn 4 Ca cluster), and also contributed to meeting both criteria at the same time.