1 code implementation • 5 Nov 2021 • Julian Arnold, Juan Carlos San Vicente Veliz, Debasish Koner, Narendra Singh, Raymond J. Bemish, Markus Meuwly
Overall, the prediction accuracy as quantified by the root-mean-squared difference $(\sim 0. 003)$ and the $R^2$ $(\sim 0. 99)$ between the reference QCT and predictions of the STD model is high for the test set and off-grid state specific initial conditions and for initial conditions drawn from reactant state distributions characterized by translational, rotational and vibrational temperatures.
