Fig. 2
From: Hessian QM9: A quantum chemistry database of molecular Hessians in implicit solvents
a) UMAP density plot of the QM9 dataset using SOAP descriptors where contour lines show the density of the whole dataset and the black dots show the 40,000 sampled data-points using farthest point sampling. (b–e) histograms of the energy differences, eV, from linear regression of atomic energies for sampled ground state configurations in different environments. The energy differences are calculated as deviations from a reference model where the atomic energies of hydrogen, carbon, nitrogen, and oxygen are approximately −16.67, −1035.81, −1489.65, and −2047.05 eV, respectively. In vacuum, (b) the mean energy difference of −0.05 eV and a standard deviation of 1.19 eV, in THF, (c) the mean energy difference is −0.44 eV with a standard 1.17 eV, in toluene, (d) the mean is −0.37 eV and the standard deviation is 1.19 eV, and in water, (e) the mean energy difference is −0.45 eV and the standard deviation is 1.11 eV.
