A new open-source toolkit automates active learning and dataset management for neuroevolution potentials, with a CsPbI3 case study showing comparable accuracy to hand-curated NEP models.
Like many other neural network po- tentials [2], NEP is a many-body potential
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NepTrain and NepTrainKit: Automated Active Learning and Visualization Toolkit for Neuroevolution Potentials
A new open-source toolkit automates active learning and dataset management for neuroevolution potentials, with a CsPbI3 case study showing comparable accuracy to hand-curated NEP models.