[bigger_cheese]

I did some lab work at my university synthetizing materials for Li ion battery anodes as part of my honors thesis in Materials Engineering almost 15 years ago now.

My side of the project mostly concerned the method we were using to manufacture the materials (I was experimenting with a technique called "Electrostatic Spray Reductive Precipitation"). When it came to analyzing what I had managed to make it mostly involved using SEM (with EDS mapping) and XRD. At the time it never crossed my mind to look into possibility of simulations it would have saved a lot of time as doing the analysis was very time consuming.

For the theoretical side I was guided by a postgrad student who used a physics software package to predict the intercalation of Li ions using Density of States calculations, most of what he was doing went way over my head but it involved him running code and then telling me "we should try to make something like this..." so I imagine this sort of package could help out a lot here as well.