The simulation paper folks are talking about used what appeared to be an existing DFT simulation package. Now, DFT is an approximate theory used to render computation tractable, but to my understanding it is a popular and mature method. I was actually kind of impressed that they were able to reproduce results from the LK paper in simulation so quickly. While it’s possible the speed led to a bug or error in the analysis, simulations often don’t just magically work and can take a decent amount of parameter tuning — especially if the system being simulated has something tricky or exotic going on. The fact that they were able to get what appears to be an accurate simulation working quickly that also justifies the low yield rates has made me more cautiously optimistic than anything
It's a process. Scientists will try to replicate and try to simulate and try to reason theoretically. They are bound to make mistakes but all of this can be critiqued and iterated on.
Again, there's no problem unless you need immediate confirmation or you think chasing this idea is a waste of time.
Enjoy the ride :)