The maximal partial charge di erence measures the maximum variation in partial charge we observe across conformers for the same molecule with the same method. Using the partial charge generation methods relevant to this study, each atom in a molecule is assigned a floating point value as its partial charge. We will refer to the set of partial charges for all atoms in a molecule as a partial charge set. Within this work, partial charge sets may vary due to di erent input conformers, di erent hardware, and di erent partial charge generation methods.