Leonid Komissarov^1*, Toon Verstraelen^1*

1 Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnaarde 46, B-9052, Ghent, Belgium

* Corresponding authors emails: leonid.komissarov@ugent.be, toon.verstraelen@ugent.be

DOI10.24435/materialscloud:cv-zd [version v2]

Publication date: Oct 27, 2021

How to cite this record

Leonid Komissarov, Toon Verstraelen, Zeo-1: A computational data set of zeolite structures, Materials Cloud Archive 2021.171 (2021), https://doi.org/10.24435/materialscloud:cv-zd

Description

Fast, empirical potentials are gaining increased popularity in the computational fields of materials science, physics and chemistry. With it, there is a rising demand for high-quality reference data for the training and validation of such models. In contrast to research that is mainly focused on small organic molecules, this work presents a data set of geometry-optimized bulk phase zeolite structures. Covering a majority of framework types from the Database of Zeolite Structures, this set includes over thirty thousand geometries. Calculated properties include system energies, nuclear gradients and stress tensors at each point, making the data suitable for model development, validation or referencing applications focused on periodic silica systems.

Materials Cloud sections using this data

Files

File name	Size	Description
zeo-1.tar.gz MD5md5:62c8ca031521d938a67b9dfedd543079	157.3 MiB	Data repository, individual hash sums and helper scripts
README.md MD5md5:6589abab7a96b2144eba0ab72a3d1128	1.0 KiB	Brief description of the repository contents

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
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External references

Keywords

zeolite silica DFT bulk phase density-functional theory machine learning Horizon Europe H2020 Marie Curie Fellowship