[adw]

The way I'd characterize it is that they're usually _directionally_ (and mechanistically) correct. On something as sensitive as a band gap the error bars are larger; if the DFT simulations said "yeah, no way this has band density at the Fermi level" I'd regard it as strong evidence against the LK-99 claims, but the fact this is in the ballpark is – to be clear, pretty weak – evidence in favor.