Commentary

Overview

This page collects analysis, observations, and discussion. Per-potential commentary lives on individual potential pages.

DFT+U inconsistencies (O, F)

The unusually high RMSE for oxygen and fluorine across all potentials reflects a DFT+U convention mismatch in the ASSYST training set vs. the MLIPs' typical training. Not a model failure per se.

Element-wise outliers

The Gd raw RMSE values are large for most potentials; after offset correction they drop by ~20–60×. This is consistent with element-dependent reference shifts not being captured by the MLIP's intrinsic scale.

TODO — fill in

• Cross-potential clustering / ranking under different metrics
• Stress error vs energy error correlation
• Per-partition strengths and weaknesses