机器学习势在铁电材料研究中的应用

刘仕, 黄佳玮, 武静

Application of Machine Learning Force Fields for Modeling Ferroelectric Materials

LIU Shi, HUANG Jiawei, WU Jing

图2 深度势能(DP)模型原理示意图[98]

Fig.2 Schematic diagram of the deep potential (DP) energy model, amplified by a deep neural network [98] ( Ri is the global coordinates of the atom i, and Rij = Ri - Rj describes the neighboring atoms. Dij is the local coordinate information and serves as neural network input. Ei is the “atomic energy” of atom i, while E is the total energy of the whole system)