Finally, the third scenario is concerned with the accuracy of charge assignment using simplified schemes such as Qeq and EQeq. In many instances, charge equilibration methods do not capture the subtle differences in chemical bonding environments that are reflected by DDEC charges. Therefore, only modest agreement between DDEC and (E)Qeq charge schemes is observed over the entire CRAFTED-u database. A good example is given in Figure , whereby (E)Qeq returns similar charges for all Zn atoms in all CRAFTED-u MOFs, while DDEC charges range between 0 and +1.5𝑒 (where 𝑒 is the elementary charge). For specific materials, charge equilibration methods can fail