This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.
- nequip_forcefield.tar.gz: A folder containing the nequip model used for the SSCHA simulations as well as the input config and output files of the training process.
- dataframes.tar.gz: csv files containing dataframes with the results of the DFT, SSCHA, and force field calculations for the energy density over polarization curves.
- atomate2.tar.gz: Each json file contains a list of dictionaries that contain all information saved by the atomate2 workflow for the respective DFT/force field calculations.
- sscha.tar.gz: Each directory contains the stdio SSCHA output, the last ensemble of structures and the dynamical matrix.
- README: README