The eb-MBE and db-MBE have been implemented in the PyADF scripting framework , which was used for all calculations presented in this work. PyADF includes a PyEmbed module, which provides a stand-alone implementation of the subsystem DFT embedding potential and interaction energy terms. For the nonadditive xc and kinetic energy contributions, it makes use of the XCFun library . Here, we employed the PW91k kinetic-energy functional and the PBE xc functional for the nonadditive energy contributions. The electrostatic interaction energies are evaluated by PyEmbed using numerical integration as described in Ref. . The most recent version of PyADF, which can be used for reproducing all calculations presented here, is available at .