The EPs were evaluated on a set of points located on a surface defined by twice the vdW atomic radii, which is a highly relevant distance for intermolecular interactions. The quality is compared to potentials normally used in PE-based calculations, namely the MFCC-based M2P2 potential, which includes structure-specific charges, dipoles, and quadrupoles as well as anisotropic dipole-dipole polarizabilities, localized to atom centers using the LoProp procedure. The MFCC-based M2P2 potentials were computed using the PyFraME package as detailed in the sections below. We also compare to the quality that would be obtained by a typical force field, using AMBER ff94 45 as a representative example of fixed point charge force fields, and the more advanced AMOEBA polarizable force field, which includes multipoles up to quadrupoles and isotropic dipole-dipole polarizabilities. The EPs produced using CP 3 , ff94, and MFCC-based M2P2 potentials were evaluated using in-house Python script while the EPs based on AMOEBA were computed with the Potential program from the Tinker package.