Fig. 5: Evolution of force accuracy along the reactive pathways in the different stages of the workflow, for the case of N2⇌2N. | npj Computational Materials

Fig. 5: Evolution of force accuracy along the reactive pathways in the different stages of the workflow, for the case of N2⇌2N.

From: Data efficient machine learning potentials for modeling catalytic reactivity via active learning and enhanced sampling

Fig. 5

(top) Force accuracy for the N forces along the CV (N-N distance), with the violin plot denoting the distribution within each bin and the solid lines representing the average along the CV. Each line/violin plot corresponds to the accuracy of the MACE model optimized using as a training set the configurations collected until a given stage (bottom). Number of configurations in the reactive range collected at each stage. For each stage, it is specified the type of simulation, while the number and length of the simulations are reported in the Methods section. The results for the other dehydrogenation steps are reported in Supplementary Fig. 11.

Back to article page