Deep potential model and datasets used in the publication "Plastic Deformation of Superionic Water Ices"
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The file training_data_for_deepmd.zip contains the training set and deep potential model for superionic ices used in the publication "Plastic Deformation of Superionic Water Ices". The deep potential (DP) neural-network model was generated using the DeepMD-kit package. The training set was generated using AIMD/CP2K calculations for both undeformed and deformed states of the fcc superionic phase at temperatures of 2500, 3000, 3500 and 4000 K. The file cp2k_shear.zip contains instructions to modify the CP2K code to calculate the shear vs strain deformation in continuous mode. The file lammps_dislocation.zip contains the files needed to run the dislocation mobility calculation.
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Zenodo创建时间：
2022-07-04
