机器学习势在铁电材料研究中的应用
Application of Machine Learning Force Fields for Modeling Ferroelectric Materials
机器学习势在铁电材料研究中的应用 |
| 刘仕, 黄佳玮, 武静 |
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Application of Machine Learning Force Fields for Modeling Ferroelectric Materials |
| LIU Shi, HUANG Jiawei, WU Jing |
| 图4 DP模型预测最终训练数据集中所有结构的能量和原子力与密度泛函理论(DFT)结果对比，及绝对误差分布[ |
| Fig.4 DP model predictions of energies (a) and atomic forces along different directions (fx, fy, and fz ) (b-d) for all structures in the final training dataset vs density functional theory (DFT) results (Insets represent absolute error distributions)[ |
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