[dotnet00]

I think one factor that's overlooked with these simulations is that there are a ton of parameters to these which really hinder automated searching.

It's easy (relatively) to verify the results from a real world test since you know the physical parameters and can tweak the others based on intuition, where if the result matches the real world you can consider it valid, but if it doesn't you can have to check all sorts of things to be sure that it isn't a glitch due to some parameter not being reasonable.

That makes searching for materials really hard because you either need an absurd amount of computational power to be able to set the simulation parameters so high as to not worry about their effects or you get tons of false positives simply because the computer can't as easily tune those parameters to ensure it produces correct results.

As my PhD advisor has often put it regarding my own simulation work, if the simulations were that capable of modeling reality, there would be no need for billion dollar facilities to perform tests irl, you'd just spend all that on building many supercomputers.