Page 12 of 32 Figure 4 Parity plot of uMLIP-predicted energies versus DFT reference energies for Mg structures in the RANDSPG dataset. The dataset contains many high-energy configurations with large positive values (Fig. 1(h)), which explains the poorer performance of the eqV2 and CHGNet potentials in this regime.

Page 12 of 32
Figure 4 Parity plot of uMLIP-predicted energies versus DFT reference energies for Mg structures in the RANDSPG dataset. The dataset contains many high-energy configurations with large positive values (Fig. 1(h)), which explains the poorer performance of the eqV2 and CHGNet potentials in this regime.