This file is automatically generated. It contains the descriptions of each uploaded file as provided by the user.
- README.md: This README describes the HEA25 dataset containing VASP outputs (HEA25.tar.gz), XYZ snapshots (HEA25.extxyz), and a Chemiscope file (HEA25.chemiscope.json.gz).
- HEA25.extxyz: an XYZ format data file containing the complete dataset of approximately 25,000 structures, consisting of FCC and BCC configurations for 25 d-group elements, accompanied by their respective energies, forces, and stress tensors computed using VASP.
- HEA25.chemiscope.json.gz: a data file that can be used to generate an interactive visualization of the training data and can be loaded on http://chemiscope.org.
- HEA25.tar.gz: an archive containing some of the raw output files obtained during the calculations of the HEA25 dataset.