Fig. 9: Comparison of latent Ewald summation (LES) and density functional theory (DFT) charges, molecular dipole and quadrupole moments.
From: Machine learning of charges and long-range interactions from energies and forces
a Comparison of minimal basis iterative shareholder (MBIS) charges to Mulliken, Hirshfeld, and LES charges on the dipeptide validation set. b Matrix of Pearson R2 correlation (lower triangular) and mean absolute error (MAE) (upper triangular) between different partial charges. c The predicted dipole components computed from different partial charges (\({{\mathbf{\mu }}}=\mathop{\sum }_{i=1}^{N}{q}_{i}{{{\bf{r}}}}_{i}\)) compared to the DFT dipole components in SPICE43. d The predicted traceless quadrupole components computed from the MBIS charges (\(Q=\mathop{\sum }_{i=1}^{N}{q}_{i}{{{\bf{r}}}}_{i}\otimes {{{\bf{r}}}}_{i}\)) compared to the DFT quadrupole components in SPICE.
