Finding some new combination or iteration in the literature and running DFT is the kind of thing a senior undergraduate or first year grad student typically does (and typically with Claude anyway these days). (And yes, they'd probably use Quantum Espresso to start, like this writeup and its agent does). They'd probably show it at a weekly lab meeting where it would get ripped apart. And they would not be blasting a preliminary calculation around the world as if they'd made a new discovery.. but hey, we're in a brave new world; maybe they should!
I think a more interesting discussion that should be had is, whether we can automate this kind of "simple research" with AI agents and get anything interesting as a first step out of it just from the pure scale that they can work through vs humans - and that would still be an improvement over a basic "grid search" through possibilities. (but then you would have to actually start investigating for real)
But acting like this is scientific discovery is massively overstating what was done here.
