Perovskite-Ordering-Descriptors

Repo for our paper "Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides".

Usage

This repository contains all the data and codes to reproduce the figures of this work.

The Jupyter notebooks require the following packages to run correctly:

scipy          1.8.1
numpy          1.22.3
pandas         1.5.3
seaborn        0.12.2
matplotlib     3.7.1
mscorefonts    0.0.1
scikit-learn   1.8.1

All these packages can be installed using the environment.yml file and conda:

conda env create -f environment.yml
conda activate pvsk_order_des

Citation

If you use this code, please cite the following paper:

@article{peng2024data,
  title={Data-Driven Physics-Informed Descriptors of Cation Ordering in Multicomponent Perovskite Oxides},
  author={Jiayu Peng and James Damewood and Rafael Gómez-Bombarelli},
  journal={Cell Reports Physical Science},
  url = {https://doi.org/10.1016/j.xcrp.2024.101942},
  year={2024}
}