Figure 1

Error histograms ($E_{\mathrm{DFT}}-E_{\mathrm{model}}$), mean absolute errors (MAE), and root-mean-square errors (RMSE) for PM6, BC, and ML models compared to DFT on the 7169 molecules of the GDB-13 set [8] with the formulas ${\mathrm{C}}_v{\mathrm{H}}_w{\mathrm{N}}_x{\mathrm{O}}_y{\mathrm{S}}_z$ for $3\le v+x+y+z\le 7$.Reuse & Permissions

Figure 2

A continuous deformation of acetylene. (left) Hydrogen atoms follow the closed curve with the line connecting them fixed to the origin. Carbon atoms remain near their equilibrium positions. (right) Atomization energy as a function of the H-origin-C angle.Reuse & Permissions