Cool demonstration of Rescale; I hadn't come across them before. It's an interesting market, and certainly an underserved one (I say this as someone who's idly considered running similar calculations on high-end AWS instances and been impressed with the cost but less-so with the time it'd take to set it all up). I imagine one of the difficult things for them is getting access to a lot of the academic codes in widespread use at the moment, considering a lot are under fickle and/or expensive licenses. I don't see a DFT[1] code on your tools list at the moment; perhaps Quantum Espresso[2] (GPL-licensed) might be a candidate if you wanted to try one.
Regarding the topic of the blog post, it's a frequent source of frustration to me that a lot of these scientific tools are so obtuse to use. I imagine the set of people who could understand the physics behind them and might want to use (or just play with) them (e.g. the author of this blog post) is much larger than the set of people who are actually capable of doing so. A good proportion of my day is spent solving problems that are toolchain related rather than science related and it really is immensely frustrating.