Preprint
Nov 2026
Subtle Energy Corrections Reshape Condensed-Phase Property Predictions from a Machine-Learning Interatomic Potential
Accurate reproduction of electronic-structure labels by machine-learning interatomic potentials does not necessarily ensure reliable condensed-phase properties. We investigate the effects of basis-set superposition error (BSSE) and an explicit Axilrod-Teller-Muto (ATM) three-body dispersion contribution on molecular-li...
Hai-Hui Wang, Xin-Yan Wang, Jia-Shu Liang et al.
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