Research data supporting "Quench-rate and size-dependent behaviour in glassy Ge2Sb2Te5 models simulated with a machine-learned Gaussian Approximation Potential"
Repository URI
Repository DOI
Change log
Authors
Elliott, Stephen
Konstantinou, Konstantinos
Description
Dataset contains atomic configurations discussed in the paper and post-processed raw data of the structural analysis.
Version
Software / Usage instructions
The atomic configurations were generated using molecular dynamics
carried out with the LAMMPS (https://lammps.sandia.gov/) code and the corresponding QUIP interface.
Structural analysis was carried using python scripts and the ASE (https://wiki.fysik.dtu.dk/ase/) and quippy (https://libatoms.github.io/QUIP/) libraries. The csv files themselves were generated with the pandas (https://pandas.pydata.org/) library.
Keywords
molecular dynamics, order parameter, topological analysis
Publisher
Sponsorship
EPSRC (1502879)