Data from " Chemical Origin of Temperature-Dependent Phase Transition and Conductivity in Hydroxyapatite"

This dataset contains data relates to the publication " Chemical Origin of Temperature-Dependent Phase Transition and Conductivity in Hydroxyapatite", by Wang et al., 2022. In this work, we use deep potential molecular dynamics simulation to study Temperature-Dependent Phase Transition and Conductivity in Hydroxyapatite. The deep neural network potential is trained on DFT calculations. This dataset contains the deep potential models and the DFT training data reported in the publication, the input files of vasp, lammps, deepmd-kit, dpgen, and the structures of hydroxyapatite.