Data for "Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential"
Repository URI
Repository DOI
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Type
Dataset
Change log
Authors
Mocanu, FC
Description
This data set contains:
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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.
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Structural analysis data including: radial distribution functions, rings, voids, tetrahedral angular order parameters.
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The inter-atomic potential used to carry out the simulations.
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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
