Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites
This repository contains the data from the following paper:
D. Schwalbe-Koda and R. Gómez-Bombarelli. "Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites". J. Chem. Phys. 154, 174109 (2021). DOI.
BibTeX format:
@article{schwalbe2021benchmarking,
title={Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites},
author={Schwalbe-Koda, Daniel and G{\'o}mez-Bombarelli, Rafael},
journal={The Journal of Chemical Physics},
volume={154},
number={17},
pages={174109},
year={2021},
publisher={AIP Publishing LLC}
}
Contents
This repository contains:
- Data summarizing the calculations performed for the article and storing all the crystal structures from each one of them.
- Plots that reproduce the figures in the article.
The dataset of initial poses at data/docked_poses.json contains all 272 poses initially used for all optimizations performed in the paper. Structures were generated using the VOID package using DFT-optimized substrates and molecular conformers, as described in the paper.
Requirements
The Jupyter Notebook was written in Python and requires the following packages:
numpy
pandas
seaborn
matplotlib