Fig. 2: uMLIP performance on surfaces, defects, and solid solutions.
From: Systematic softening in universal machine learning interatomic potentials
a Comparison of DFT surface energies and MLIP surface energies, evaluated on 147 surfaces from 29 chemical systems. b Comparison of DFT defect energies and MLIP defect energies, evaluated on 134 point defects from 32 chemical systems. c Formation energies in CaxMg2−xO2 solid solution from DFT and uMLIPs. Each point corresponds to the energy of a specific Ca-Mg cation arrangement at a given Ca fraction. The distributions of energies are collectively underestimated, which would lead to an underprediction of the miscibility gap temperature in uMLIPs compared to DFT.
