GNEP trains neuroevolution potentials with analytical gradients and Adam optimizer, cutting fitting time by orders of magnitude for Sb-Te systems while matching DFT accuracy on equation of state and radial distribution functions.
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Efficient GPU-Accelerated Training of a Neuroevolution Potential with Analytical Gradients
GNEP trains neuroevolution potentials with analytical gradients and Adam optimizer, cutting fitting time by orders of magnitude for Sb-Te systems while matching DFT accuracy on equation of state and radial distribution functions.