Fig. 10: Results on the dipeptide validation set.
From: Machine learning of charges and long-range interactions from energies and forces
a The predicted charges from latent Ewald summation (LES) compared to minimal basis iterative stockholder (MBIS) charges in SPICE43 on the validation set. b The predicted dipole components computed from the LES charges (\({{\mathbf{\mu }}}=\mathop{\sum }_{i=1}^{N}{q}_{i}{{{\bf{r}}}}_{i}\)) compared to the density functional theory (DFT) dipole components in SPICE on the validation set. c The predicted traceless quadrupole components computed from the LES charges (\(Q=\mathop{\sum }_{i=1}^{N}{q}_{i}{{{\bf{r}}}}_{i}\otimes {{{\bf{r}}}}_{i}\)) compared to the DFT quadrupole components in SPICE on the validation set. d The predicted diagonal born effective charge (BEC, \({Z}_{\alpha \alpha }^{*}=\partial {{{\boldsymbol{\mu }}}}_{\alpha }/\partial {{{\bf{r}}}}_{\alpha }\)) components compared to BECs calculated with the ωB97M-D3BJ DFT functional in the Def2SVP basis on the validation set. e The comparison for the off-diagonal BEC components (\({Z}_{\alpha \beta }^{*}=\partial {{{\boldsymbol{\mu }}}}_{\alpha }/\partial {{{\bf{r}}}}_{\beta }\)) on the validation set.
