SPProC: Sequential learning with Physical Probabilistic Constraints

Description

Physics-informed Bayesian optimization for optimizing perovskite stability. Codes and data are described in the connecting article:

Shijing Sun, Armi Tiihonen, Felipe Oviedo, Zhe Liu, Janak Thapa, Noor Titan P. Hartono, Anuj Goyal, Clio Batali, Alex Encinas, Jason J. Yoo, Ruipeng Li, Zekun Ren, Moungi G. Bawendi, Vladan Stevanovic, John Fisher III, Tonio Buonassisi, "A Physical Data Fusion Approach to Optimize Compositional Stability of Halide Perovskites" (2020), link: https://chemrxiv.org/articles/preprint/A_Physical_Data_Fusion_Approach_to_Optimize_Compositional_Stability_of_Halide_Perovskites/12601997

DFT data (in directory "phasestability") is provided by Anuj Goyal.

Installation

To install, just clone the following repository and sub-repository:

$ git clone https://github.com/PV-Lab/SPProC.git

$ cd SPProC

$ cd GPyOpt_DFT

$ git clone https://github.com/PV-Lab/GPyOpt_DFT.git

To install the modified GPyOpt package, create a virtual environment using Anaconda (Optional but recommended setup):

$ conda create --name SPProC python=3.7

$ conda activate SPProC

Run the following terminal commands to setup the package:

$ python setup.py install

$ pip install -r requirements.txt

Run SPProC/Main.py

Authors

AUTHORS	Armi Tiihonen, Felipe Oviedo, Shreyaa Raghavan, Zhe Liu
VERSION	1.0 / June, 2020
EMAILS	armi.tiihonen@gmail.com, foviedo@mit.edu, shreyaar@mit.edu, chris.liuzhe@gmail.com

Attribution

This work is under an Apache 2.0 License. Please, acknowledge use of this work with the appropiate citation to the repository and research article.

Citation

@Misc{spproc2020,
  author =   {The SPProC authors},
  title =    {{SPProC}: Sequential learning with Physical Probabilistic Constraints},
  howpublished = {\url{https://github.com/PV-Lab/SPProC}},
  year = {2020}
}

Shijing Sun, Armi Tiihonen, Felipe Oviedo, Zhe Liu, Janak Thapa, Yicheng Zhao, Noor Titan P. Hartono, Anuj Goyal, Thomas Heumueller, Clio Batali, Alex Encinas, Jason J. Yoo, Ruipeng Li, Zekun Ren, I. Marius Peters, Christoph J. Brabec, Moungi G. Bawendi, Vladan Stevanovic, John Fisher, Tonio Buonassisi, "A data fusion approach to optimize compositional stability of halide perovskites", Matter, 2021, https://doi.org/10.1016/j.matt.2021.01.008.