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. 2020 Mar 28;124(16):3286–3299. doi: 10.1021/acs.jpca.0c01458

Figure 4.

Figure 4

(top, left) Categorization of ANN-based spin-state assignments for 1447 Fe(II) and 590 Fe(III) complexes in the AC set: confident LS (red), lean LS (pink), uncertain (gray), lean HS (light blue), and confident HS (blue). (bottom, left) Histogram of uncertainty scores for ANN predictions on Fe(II) (in green) and Fe(III) (in orange) AC complexes. The 0.5 cutoff used throughout this work is indicated as a gray dashed line. (right) Comparison of ANN and CSD bond distances (in Å) averaged over the axial bonds (top) and equatorial bonds (bottom) for Fe(II) (circles) and Fe(III) (squares) complexes on the subset of AC complexes for which spin-state assignment is confident. The LS- and HS-assigned points are shown in red and blue translucent fill, respectively. A black dotted parity line is shown on both plots.