Data for "Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential"


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Authors
Mocanu, FC 
Konstantinou, Konstantinos  ORCID logo  https://orcid.org/0000-0003-1291-817X
Description

This data set contains:

  1. Trajectories of glass and liquid Ge2Sb2Te5 models generated with the GAP. There are 5 models labeled 001-005 of 315 atoms and one large model of 7,200 atoms labeled 7K.

  2. Structural analysis data including: radial distribution functions, rings, voids, tetrahedral angular order parameters.

  3. The inter-atomic potential used to carry out the simulations.

  4. The crystallization trajectory of one of the GAP models is provided separately due to the size.

Version
Software / Usage instructions
Extended xyz files of the structures were generated with the quippy python library (https://github.com/libAtoms/QUIP) from the original LAMMPS (https://lammps.sandia.gov/) trajectories. CSV files were generated with the Pandas python library (https://pandas.pydata.org/) and can be read by any library or software that works with this format. The inter-atomic potential xml files were generated with the QUIP teach_sparse program. (http://www.libatoms.org/gap/gap_download.html) The files are compressed in the common zip format.
Keywords
GAP, machine-learning, atomic structures, glasses, RDF, rings, voids
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