view article
Figure 6
KINNTREX retrieval of the RRCs and the concentration profiles of the intermediates from time-dependent DED maps constrained by three different sets of RRC range limits. (a)–(c) RRCs versus iteration number for the SO simulation with lower and upper range limits of (a) 0 and 1010, (b) 0 and 3 × 104, and (c) 0 and 6000, respectively. The ranges were the same for all ten RRCs. (d)–(f) Relative concentration profiles of the intermediates for the various simulations as predicted by the NN (solid lines), along with ground truths (circles). Each bottom-panel graph [(d), (e) and (f)] is calculated with the RRCs extracted at the last iteration, as presented in (a), (b) and (c), respectively.

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