Fig. 3: Training and validation root-mean-square errors in energy and force components for different potentials.
From: Accelerated prediction of atomically precise cluster structures using on-the-fly machine learning
The validation data consisted of clusters with 50–55 atoms. Plots in the left column show a energy and c force errors for potentials validated on odd-sized clusters, while the right column displays b energy and d force errors for potentials validated on even-sized structures. Potentials are labeled by the type of training data used to generate them. Numeric labels represent single-size potentials whose training sets contain exclusively clusters of the labeled sizes. The labels “odd”, “even” and “all” represent potentials whose training sets are made up by clusters with odd, even, and mixture of odd and even numbers of atoms respectively.
