Fig. 6. Performance of the artificial intelligence–quantum mechanical method 1 (AIQM1) for finding ground-state minimum geometries.
a Short and long bond lengths in C60 as calculated at different levels of theory and compared to experimental values46–49. Note that geometries of C60 are the same at both AIQM1@DFT and AIQM1@DFT* as well as at both ωB97X and ωB97X-D4/def2-TZVPP. b All hydrogenic bond lengths in the MGHBL9 data set50 and non-hydrogenic bond lengths in the MGNHBL11 data set50, 51. c Geometry of a water molecule (one of the molecules in the CHNO benchmark; note that experimental reference is slightly different from that in MGHBL9 set in panel b)37. Bond lengths are in Å. Experimental values in black, AIQM1 values in red, other methods marked with other colors.