Code for: A priori control of zeolite phase competition and intergrowth using high-throughput simulations

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

D. Schwalbe-Koda et al. A priori control of zeolite phase competition and intergrowth using high-throughput simulations. Science 374 (6565), 308-315 (2021). DOI 10.1126/science.abh3350.

All the raw data for the experimental and computational plots are found in the data folder. The code used to reproduce the plots is available at the code folder.

The Jupyter notebooks require the following packages to run correctly:

pandas
numpy
matplotlib
seaborn

The full atomistic simulation data can be downloaded at the Materials Data Facility under the DOI 10.18126/c5z9-zej7. Instructions on how to download the data from a Python shell can be found in the Foundry repository.

Description of the data

The raw data folder contains all results shown in the paper, including:

• Tabulated data for all main figures and for the figures in the Supporting Materials
• NMR and XRD spectra for the as-prepared and calcined zeolites, as well as for the reference materials

Related links

• VOID: code to automate docking of molecules in zeolites.
• GULPy: Python interface to the GULP simulation software.