Fig. 3: Underpredicted ion migration barriers in DFT and uMLIPs.
From: Systematic softening in universal machine learning interatomic potentials
a An example of a Mg-ion migration path in \({{{\rm{V}}}_{2}{{\rm{O}}}_{3}({{\rm{SO}}}_{4})}_{2}\) (mp-28207) with 5 intermediate images. The energies of initial and final images are referenced to 0, and the kinetically resolved activation (KRA) migration barrier is defined as the highest energy along the path. b The distribution of 477 energy barrier differences between uMLIPs and DFT, showing uMLIPs' tendency to underestimate the ion migration barriers.
