Fig. 6. (A–C) These three triangle plots, which are on the same scale shown to the right, show energy differences, ΔE, between random energy minimized conformers of the molecule retinol. The structural differences between these conformers include many dihedral rotations. (A) shows the conformers ΔE calculated with DFT, (B) ANI-1, and (C) DFTB. (D) shows the absolute value of the difference between (A) and (B), |ΔΔE|, while (E) shows the same between (A) and (C). ΔE and |ΔΔE| have their own scale shown to the right of the plots. All plots of a specific type use the same color scaling for easy comparison.
