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About this paper
Yaroslav Gusev, Vitaly Vanchurin
The authors present an atom-specific method for simulating water: each atom summarizes neighboring distances and uses a type-specific quadratic loss to determine motion. They infer separate oxygen and hydrogen losses from a CP2K trajectory, then integrate the dynamics. For 128 molecules over 1,000 steps, simulation takes 20 seconds versus 10 hours for CP2K; this water result does not establish accuracy or generality.
Summary by alphaXiv.
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