Fig. 3: Resorcinol dynamics from an initial condition near a conformational change.
From: Quantum chemical accuracy from density functional approximations via machine learning
a The atomic positions explored during 100 fs NVE MD trajectories run with standard DFT (dark orange), \({E}_{{\mathrm{sML}}}^{{\mathrm{CC}}}[{n}_{{\mathrm{sML}}}^{{\mathrm{DFT}}}]\) with RESPA-corrected forces (light blue), and \({E}_{{\mathrm{s}}\Delta \,\text{-}\,{\mathrm{DFT}}}^{{\mathrm{CC}}}\ [{n}_{{\mathrm{sML}}}^{{\mathrm{DFT}}}]\) (blue). b The conformer energy along each trajectory (solid lines), with the error relative to CC shown as a shaded line width. c The evolution of the C–C–O–H dihedral angle for each trajectory with dashed grey lines indicating the barrier between conformers. For this figure, all DFT calculations use PBE and all CC energies are from CCSD(T).
