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Gaussian approximation potentials (GAP) for germanium telluride

Đorđe Dangić1,2*, Stephen Fahy2,1*, Ivana Savić1*

1 Tyndall National Institute, Cork, Republic of Ireland

2 University College Cork, Cork, Republic of Ireland

* Corresponding authors emails: djordje.dangic@tyndall.ie, s.fahy@ucc.ie, ivana.savic@tyndall.ie
DOI10.24435/materialscloud:pd-g9 [version v1]

Publication date: Mar 16, 2021

How to cite this record

Đorđe Dangić, Stephen Fahy, Ivana Savić, Gaussian approximation potentials (GAP) for germanium telluride, Materials Cloud Archive 2021.42 (2021), https://doi.org/10.24435/materialscloud:pd-g9


Quasiharmonic theory of atomic vibrations usually fails to describe materials that undergo structural phase transitions, which is the case with germanium telluride (GeTe) at high temperatures. To correctly model vibrational properties of GeTe at high temperatures, we use the temperature dependent effective potential (TDEP) method (Physical Review B 88, 144301 (2013)). Collecting data needed to fit TDEP models involves running ab-initio molecular dynamics (MD) simulations. These MD simulations can be very CPU time consuming. In order to speed up MD simulations, we fitted an interatomic potential using the Gaussian Approximation Potential (GAP) approach (Physical Review Letters 104, 136403 (2010)) to obtain interatomic forces during MD simulations. This dataset consists of the training set of density functional theory energies and forces of GeTe for GAP, and the training script used to generate the interatomic potential.

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File name Size Description
91.1 MiB train_GeTe.xyz contains density functional theory energies and forces for a number of different atomic configurations of GeTe. GAP.xml* are the potential files used by LAMMPS to perform molecular dynamics simulations. train.sh is the bash script used to train GAP potential.


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


interatomic potential gaussian approximation potential germanium telluride

Version history:

2021.42 (version v1) [This version] Mar 16, 2021 DOI10.24435/materialscloud:pd-g9