深度势能方法在材料科学中的应用

文通其, 刘怀忆, 龚小国, 叶贝琳, 刘思宇, 李卓远

Deep Potentials for Materials Science

WEN Tongqi, LIU Huaiyi, GONG Xiaoguo, YE Beilin, LIU Siyu, LI Zhuoyuan

图1 DeepPot-SE 和 DPA-1 在不同设置和不同体系上的能量和力的学习曲线[32]

Fig.1 Learning curves of both energy (ΔE) and force (ΔF) with DeepPot-SE and DPA-1, under different setups and on different systems[32] (a) learning curves on the AlMgCu ternary subset, with DeepPot-SE and DPA-1 models pretrained on single-element and binary subsets (b, c) learning curves on high-entropy alloy (HEA) (b) and AlCu (c), with DeepPot-SE (from scratch) and DPA-1 (both from scratch and pretrained on OC2M)