This repository contains the dataset calculated with DFT and trained DNPs with DeepMD-kit v2.0.3.
We trained DNPs using the DeepMD-kit for ATiO3 Perovskites, where A = Ba, Ca, Mg, Sr.
Each directory contains a plain text file describing the naming conventions, usage, and other relevant information.
If using this dataset please cite the relevant papers: (to be published)