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Figure 7
RRCs, concentration profiles and DED maps of the intermediates, as predicted by KINNTREX from time-dependent DED maps for the DEO mechanism. The loss-value calculation includes a comparison between the two calculated concentration profiles, CNN and CCDE (i.e. Lc). (a) Loss value versus iteration number. (b) Predicted RRCs versus iteration number (solid lines), along with the ground-truth values (dashed line). (c) Temporal evolution of the relative concentrations of the intermediates as predicted by the NN at the last iteration (solid lines), along with ground truths (circles). The concentration profiles of intermediates I1 to I3 are shown by blue, green and yellow lines, respectively, whereas that of the reference-state Id is shown in red. (d)–(f) DED maps of the intermediates (I1, I2 and I3, as marked in the figure) overlaid on top of their atomic structure as well as the reference atomic structure (light brown). Negative electron density is colored red and positive is colored blue. The RRC boundaries were set to essentially 0 and 1.5 × 105 s−1 for the lower and upper limits, respectively.

IUCrJ
Volume 11| Part 3| May 2024| Pages 405-422
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524002392