The MP-20 dataset was first published by Jain et al., 2013:
Jain, A., Ong, S. P., Hautier, G., Chen, W., Richards, W. D., Dacek, S., ... & Persson, K. A. (2013). Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL materials, 1(1).
The MP-20 dataset is published under the Creative Commons Attribution 4.0 International License.
We applied the following modifications to the data:
- Exclude structures containing the elements
Tc,Pm, or any element with atomic number 84 or higher. - Relax structures with DFT using a PBE functional in order to have consistent energies.
- For the training set, remove any structure with energy above the hull higher than 0.1 eV/atom.