Future work in this space should see further integration beyond algorithms to include more databases and DFT codes. For example, the native dovetailing of this software into the larger Materials Project ecosystem could see QTAIM integrated into their work-flows. At present, the Materials Project only natively supports Q-Chem (for molecular DFT) as a DFT software -a commercial software we aimed to avoid to increase accessibility. Additional work could also see integration of input files and execution scripts for other DFT packages such as Gaussian, NWChem, etc. We also implement reaction parsing and processing with compatibility for BondNet and Chemprop (to a lesser extent) but native dataset compatibility for more algorithms could facilitate benchmarking and development.