Geometry-diverse fine-tuning, not single-geometry adaptation, best restores accuracy of foundation interatomic potentials on ZrO2 nanostructures.
The zero-shot models pro- vide the closest overall agreement with the DFT disper- sion, with phonon eigenvalue RMSEs of 0.785 THz for MACE and 0.540 THz for ORB
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Cross-Geometry Transferability Assessment of Universal Machine Learning Interatomic Potentials: From Bulk Materials to Atomic Nanowires
Geometry-diverse fine-tuning, not single-geometry adaptation, best restores accuracy of foundation interatomic potentials on ZrO2 nanostructures.