Examples of ANI potential relaxed torsion scan accuracy
vs various
levels of theory on the Sellers et al. torsion scan benchmark.4 (a) Accuracy of ANI-1x and ANI-1ccx (as presented
in the ANI-1ccx5 work) compared against
results from the complete torsion benchmark for the molecules containing
the chemical elements C, H, N, and O. (b) Select torsional scan (represented
by bold bonds) where OPLS3 experiences a large error in the barrier
height and a false minima, but DFT and the DFT trained ANI-1x potential
both perform well vs CCSD(T)/CBS. (c) Select torsion scan where DFT
and the DFT trained ANI-1x potential perform with similar accuracy,
but the transfer learning-based ANI-1ccx potential greatly outperforms
the DFT-based models.