DOE OSTI · 2437784
Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron
Abstract
Enhancements to the Deep Potential network integrate message-passing, achieving high accuracy with significant speed advantages. Applied to solvated electron in bulk water, confirming the cavity model and determining structural properties.
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Gao, Ruiqi, Li, Yifan, Car, Roberto. 2024-09-11. Enhanced deep potential model for fast and accurate molecular dynamics: application to the hydrated electron. https://doi.org/10.1039/d4cp01483a
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