This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.

  • README.md: This README describes the HEA25S dataset containing compressed XYZ configurations (data.zip), HEA25-4-NN and HEA25S-4-NN models in the PyTorch model dict format (models.zip), and VASP settings used for calculations (vasp_settings.zip)
  • data.zip: A zipped folder with XYZ files of the HEA25S dataset, containing 5 different classes of HEA data used in the study, spliced by the train, validation and test sets
  • models.zip: A zipped folder with HEA25-4-NN and HEA25S-4-NN models in the PyTorch model dict format
  • vasp_settings.zip: A zipped folder with the VASP INCAR file
  • notebooks.zip: A zipped folder with a list of Jupyter Notebooks used for creating the figures for the papers, accompanied by figures data and metadata in text and binary NumPy (.npy) formats