There is a newer version of the record available.

Published July 7, 2021 | Version v1
Dataset Open

Zeo-1: A computational data set of zeolite structures

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

* Contact person

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.

Files

File preview

files_description.md

All files

Files (157.2 MiB)

Name Size
md5:37f5a5f8cd062f0d461d0c4de333ba6c
257 Bytes Preview Download
md5:f9bc35aee8e77b5b3d4b4e3b631d0033
827 Bytes Preview Download
md5:d772ff9c9b0ef5d0f05e19b3c24e13d3
157.2 MiB Download

References

Journal reference (Paper where the data is described and discussed)
L. Komissarov, T. Verstraelen, Sci. Data (submitted)