Supplement Number 1
figure
posted on 2024-07-16, 12:01 authored by Fei-Yang Xu, Dong Wang, Zhi-Guo Li, Hongxing Song, Lei Liu, Huayun Geng, Jianbo Hu, Xiang-Rong ChenSee the supplementary material for the training set generation, NEMD simulation details, calculation details of the anharmonic phonon dispersion, k_lat of Fe-bearing MgPv and MgO, comparison of the RDF, EOS, and phonon dispersion between DFT and NEP, global distribution of different minerals, temperature profile in NEMD simulation, hyperparameters of NEP, fitting parameters of Eq. (2), the calculated k_lat of CaPv, and the k_lat of Fe-bearing MgPv, MgPPv and Pc collected from previous experimental determination.
