I am not sure how this process looks like. When they "discover" these, what are they actually doing?
The agents ran quantum-mechanical simulations of each crystal with the standard method for this, density functional theory, at two levels of approximation: a faster one (PBE+U) and a slower, usually more accurate one (HSE06). The band gaps and spin windows below come from the more accurate one.
So the agent runs a classic simulation or I am missing something.
