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.
It utilizes the Python package ASE [41] for read- ing and writing lattice structures
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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.