Figure 8 - available via license: Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International
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Comparison of reference to predicted values for each of the training set items and force fields, grouped by item type. Loss values for a group and force field are included in parentheses in the figure legends.
Source publication
We apply a global sensitivity method, the Hilbert-Schmidt independence criterion (HSIC), to the reparameterization of a Zn/S/H ReaxFF force field to identify the most appropriate parameters for reparameterization. Parameter selection remains a challenge in this context as high dimensional optimizations are prone to overfitting and take a long time,...
Context in source publication
Context 1
... one exception to this is the H-S bond scan in the H 2 S molecule which M20 did not replicate well. Figure 8 shows the remaining training set items where we compare reference values to predictions made by the selected force fields. Although angles and forces were improved, significant errors remained in most cases and a large fraction of the original forces error remains in the final fields. ...
