Unified Graph-based Interatomic Potential for Perovskite Structure Optimization

This is a High-Throughput Density Functional Theory (HT-DFT) dataset of halide perovskites (HaPs) that has been used for HT-screening and training interatomic potentials (IAPs). The .csv files contain the GGA-PBE relaxation trajectories (intermediate structures) and DFT calculated energies, forces and stresses of each corresponding structure. More details about the dataset and dataset usage can be found on:https://github.com/maitreyo18/Fine-tuned-Perovs-IAP-for-Unified-Perovskite-Structure-Optimization