To further benchmark the performance of the parameters predicted by AutoBADDIE, the radial distribution functions and coordination numbers between lithium ions and TFSI oxygens were computed for the OPLS-AA+D, regularized AutoBADDIE, and unregularized AutoBADDIE simulations as seen in Figure . As seen in plot a), the lithium-TFSI coordination for OPLS-AA+D is much less structured and displays a lower coordination number relative to the simulations driven by AutoBADDIE parameters, especially in higher salt concentration simulations. This reduced interaction using OPLS-AA+D, as seen by the lower peak at 2.5 Å and lack of peak at around 4 Å in Figure compared to 5b and 5c, could explain why the conductivity and diffusivity do not decrease as as lithium salt concentration increases in the OPLS-AA+D simulations in Figure .