Atomic partial charges, atomic partial spins, and bonding can all be determined in multi- ple ways, which means that there are numerous possible combinations that could determine the metal-binding properties of a molecule. However, with the aim of ensuring that the various methods used are as consistent as possible, we currently only allow two combinations of methods to be used. In the first, atomic partial charges, atomic partial spins, and binding are all determined using NBO. In the second, the atomic partial charges and atomic partial spins are both calculated using the Mulliken method, and the bonding is determined using the default method combining OpenBabel with pymatgen.