Active Learning of a Neural Network Potential for Large-Scale Atomistic Simulations of Polymer Electrolyte Membranes

Yuta Yoshimoto, Naoki Matsumura, Yuto Iwasaki +3

Machine learning interatomic potentials (MLIPs) can achieve near density-functional-theory (DFT) accuracy at force-field computational cost; however, long-time, large-scale molecul…