The DFT simulations for developing GAME-Net-UQ have been performed with the Vienna Ab-initio Simulation Package, VASP 5.4.4 . The Perdew-Burke-Ernzerhof (PBE) functional with reparameterized D2 dispersion correction for metals was used . Core electrons were rep-resented by projector-augmented wave pseudopotentials and valence electrons were represented by plane waves with a kinetic energy cutoff of 450 eV. Electronic convergence was set to 10 -5 eV and atomic positions were converged until residual forces fell below 0.03 eV • Å -1 .