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. 2024 Sep 12;20(18):8261–8269. doi: 10.1021/acs.jctc.4c00978

Figure 2.

Figure 2

(a) σf uncertainty estimation for the 2nd to 4th iterations of the NEP model. (Inset: a zoomed-in comparison of NEP3 and NEP4.) (b) The σf uncertainty estimation for four different zeolites using the NEP4 model. (Inset is the structure that has the highest uncertainty, Au6@MFI.) Dashed line in the graph is the maximum preferred σf = 0.3 eV/Å.