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A dataset for beta-glycine with Wannier centers

Maarten Cools-Ceuppens1*, Joni Dambre2, Toon Verstraelen1*

1 Ghent University, Center for Molecular Modeling, Technologiepark-Zwijnaarde 46, Gent, B-9052, Belgium

2 Ghent University - imec, IDLab, Electronics and Information Systems Department, Technologiepark-Zwijnaarde 126, Gent, B-9052, Belgium

* Corresponding authors emails: maarten.coolsceuppens@ugent.be, toon.verstraelen@ugent.be
DOI10.24435/materialscloud:jn-44 [version v1]

Publication date: Sep 27, 2021

How to cite this record

Maarten Cools-Ceuppens, Joni Dambre, Toon Verstraelen, A dataset for beta-glycine with Wannier centers, Materials Cloud Archive 2021.155 (2021), doi: 10.24435/materialscloud:jn-44.

Description

The beta-glycine dataset is created with the purpose of validating the electron machine learning potential (eMLP) on crystalline beta glycine. It contains 25,676 configurations with normal mode perturbations for the nuclei and unit cell and electric field perturbations. Energies, forces and Wannier centers are computed using density functional theory (DFT) with the PBE functional and a Plane-Wave basis set in the ab-initio quantum chemistry code QuantumESPRESSO.

Materials Cloud sections using this data

No Explore or Discover sections associated with this archive record.

Files

File name Size Description
beta_glycine_dataset.tar.gz
MD5md5:b71055493a168135aea37e89a17e1b04
49.1 MiB An archive containing 25,676 perturbed samples of beta-glycine. Read the README file for more information.
optimized_geometry.xyz
MD5md5:3b9eb088765d9c81b5b6fdd80d8c2568
4.8 KiB The extended xyz file of the optimized geometry and electron pairs of beta-glycine.
README.txt
MD5md5:f125ad4fbb8d108eb04faf7cbdb82612
3.4 KiB Detailed description of the dataset and all the files.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution Share Alike 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
M. Cools-Ceuppens, J. Dambre, T. Verstraelen (in preparation)

Keywords

machine learning density-functional theory beta-glycine wannier-centers

Version history:

2021.155 (version v1) [This version] Sep 27, 2021 DOI10.24435/materialscloud:jn-44