From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures 文章

ArXiv CS.AI2026-06-02NEWSen作者: Ryan Liu, Eric Qu, Tobias Kreiman, Samuel M. Blau, Aditi S. Krishnapriyan
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From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures · 相关技术

相关技术

quantum potential energy surface (PES)Bond Smoothness Characterization Testpotential energy surfacemicrocanonical molecular dynamicsMachine Learning Interatomic Potentials