DFT dataset for high entropy materials

V2023.04.06 DFT dataset:

This DFT dataset contains about 84k structures, including ordered structures with no more than 8 atoms and SQSs with 27, 64, or 125 atoms. See our arXiv preprint and github for more details. 

The csv file hea.2023-04-06.csv contains both the initial unrelaxed and the final relaxed structures, the energies of relaxed structures, and various attributes (atomic magnetic moment and charge, volume, space group number etc.). SROs_structure_ini.csv contains the short-range order parameters of the initial structures. See explore_data.py for data loading and an overview of the data distribution.

The csv files structure_featurized.dat_all.csv and structure_ini_featurized.dat_all.csv contain the Matminer features ready for training descriptor-based machine learning models. See demo_ML_training.py for an example. 

Note: The trajectory data (energies and forces for structures during the DFT relaxations) is not published with this paper; it will be released later with our future work on machine learning force fields for HEMs.