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3 DPA-2蒸馏后的模型在下游体系中的应用测试[33]

Fig.3 Evaluations of the distilled model across various downstream applications[33] (a, b) comparisons of the radial distribution function (RDF) (a) and angular distribution function (ADF) (b) for the H2O-PBE0TS-MD dataset between the reference ab initio molecular dynamics (AIMD) results[35] and the distilled mode (rO-O—radial distribution function for O-O, ψO-O-O—angular distribution function for O-O-O) (c) comparisons of diffusion constants for the solid-state electrolyte Li10SnP2S12 (T—temperature) (d, e) temperature-dependent lattice constants (a, b, and c) for the ternary solid solution ferroelectric perovskite oxides Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3 (PIN-PMN-PT) (T—tetragonal, C—cubic) (f) computational efficiency assessment for the aforementioned three systems (Natoms—number of atoms)