Code for: "Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining"

This repository has the code and data to reproduce all plots from the following paper:

D. Schwalbe-Koda et al. Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining. Under Review (2022).

The code used to reproduce the plots is available at the code folder. The data is available at the Materials Data Facility under the DOI 10.18126/c5z9-zej7, and is loaded automatically wtihin the Jupyter Notebooks.

Usage

The Jupyter notebooks require the following packages to run correctly:

pandas
numpy
matplotlib

In addition, the example of the PCA for the molecule requires the following additional packages:

ase
nglview
scikit-learn

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

conda env create -f environment.yml

Related links

• VOID: code to automate docking of molecules in zeolites.
• GULPy: Python interface to the GULP simulation software.
• Phase competition data: repository containing more details on the binding energy data

Citing

The bibtex citation for this paper is the following:

@article{schwalbe2022repurposing,
  title={Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining},
  author={Schwalbe-Koda, Daniel and Santiago-Reyes, Omar A. and Corma, Avelino and Rom{\'a}n-Leshkov, Yuriy and Moliner, Manuel and G{\'o}mez-Bombarelli, Rafael},
  journal={Under Review},
  volume={},
  pages={},
  year={2022},
}