Figure 2.

Quantum populations of the methylenimmonium cation obtained from (A) 90 trajectories using MR-CISD/aug-cc-pVDZ (QC) and (B) 1000 trajectories using SchNarc (ML). ML models are trained only on energies and gradients, and NACs are approximated from energies, gradients, and Hessians of ML models; this is in contrast to results from Figure 1, where ML models are also trained on NACs.