where Copt and PPCR (predicted positive condition rate) are the average CPU time used for structure relaxations (3107.000 sec) and the ratio of the predicted stable materials to the total data set (15,318) for each model, respectively. Cpre is the average CPU time used for DOS generation (108.506 sec), which only applies to ESNet (Supplementary Fig. and). Ceff is, thus, a ratio of the total CPU time consumption per discovered stable materials, where lower Ceff suggests higher screening efficiency. Supplementary Fig. and was set so that an × kn (n = 1, 2, 3) ≥ 30, where a1, a2 and a3 are lattice parameters of x, y and z directions of the unit cell, respectively . DOS was obtained with VASP tags set to EMIN = -20 eV, EMAX = 10 eV and NEDOS = 1,500.