Fig. 2. Molecular geometries of ethanol from the ML training set and optimizations.

a 1000 unique configurations used for training (light orange circles), along with the anti and gauche minima optimized using conventional electronic structure methods (open diamonds). The distribution of anti and gauche conformers is shown in Supplementary Fig. 6. b The configurational space near the minima. Starting from MP2 geometries (E^MP2, grey diamonds), the E_ML-based optimizations reproduce the subtle differences in DFT- and CC-optimized geometries (dark orange and dark blue diamonds, respectively). For this figure, DFT calculations use the PBE+TS functional and CC calculations use CCSD(T) (see refs. ^32,33 for more details).