As illustrated in Fig 5a, all three methods are quite successful in identifying promising candidates: From the 500 selected systems, GFN1-xTB identifies 436 molecules that display λ DFT < 200 meV, compared to the somewhat higher numbers for the ∆K s and the ∆K sp models (where 487 and 492 are respectively identified). Narrowing the range to λ DFT < 140 meV, the ∆K sp still performs best and identifies 251 structures, while the ∆K s and the GFN1-xTB identify 217 and 118 such cases, respectively.