Fig. 5: The PES softening scale from shifted force predictions.
From: Systematic softening in universal machine learning interatomic potentials
a uMLIP forces vs. DFT forces in high-energy states, sampled from high-temperature MDs of a Materials Project structure (mp-973966). Systematic softening of PES is indicated by the tilted distribution of forces from the diagonal. The softening scale is defined as the slope of the distribution, where softening is indicated by slope < 1. cMAE stands for corrected mean absolute error, which is the MAE if the softening scale is corrected to 1, equivalent to having the force distribution rotated back to diagonal. b Distribution of softening scales of 1000 compounds sampled from the WBM dataset, showing the PES softening behavior is universal across various chemical systems.
