Fig. 3
From: Quantum mechanical static dipole polarizabilities in the QM7b and AlphaML showcase databases
Correlation plots of the isotropic (αiso, blue, main plots) and anisotropic (αaniso, red, upper left insets) polarizabilities in the QM7b and AlphaML showcase databases computed at different levels of theory. Normalized probability distributions of the signed percent errors (SPE, computed with respect to the Reference Level of theory on the x-axis) are provided in the lower right insets of each panel. Histogram bin widths were set to 0.1% for panels (a) B3LYP/daDZ vs. CCSD/daDZ, (b) SCAN0/daDZ vs. CCSD/daDZ, and (c) B3LYP/daDZ vs. SCAN0/daDZ, and 0.01% for panel (d) B3LYP/daDZ vs. B3LYP/daTZ. For completeness, αiso and αaniso values in the AlphaML showcase database are depicted as black circles in the main plots and upper left insets of each panel. Molecules corresponding to the minimum and maximum αiso and αaniso SPE values are also depicted in each panel. When computing the minimum and maximum αaniso SPE values, molecules with very small αaniso values (i.e., molecule0001: methane, \({\alpha }_{{\rm{aniso}}}^{{\rm{CCSD/daDZ}}}=2.16\times 1{0}^{-4}\) Bohr3 and molecule1009: neopentane, \({\alpha }_{{\rm{aniso}}}^{{\rm{CCSD/daDZ}}}=3.83\times 1{0}^{-4}\) Bohr3) were excluded, as these molecules yielded large (but physically insignificant) SPE values.
