Data for "Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential"
| dc.contributor.author | Mocanu, FC | |
| dc.contributor.author | Konstantinou, Konstantinos | |
| dc.date.accessioned | 2018-08-30T09:55:03Z | |
| dc.date.available | 2018-08-30T09:55:03Z | |
| dc.identifier.uri | https://www.repository.cam.ac.uk/handle/1810/279038 | |
| dc.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. | |
| dc.format | 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. | |
| dc.rights | Attribution-ShareAlike 4.0 International (CC BY-SA 4.0) | |
| dc.rights.uri | https://creativecommons.org/licenses/by-sa/4.0/ | |
| dc.subject | GAP, machine-learning, atomic structures, glasses, RDF, rings, voids | |
| dc.title | Data for "Modeling the Phase-Change Memory Material, Ge2Sb2Te5, with a Machine-Learned Interatomic Potential" | |
| dc.type | Dataset | |
| dc.identifier.doi | 10.17863/CAM.26412 | |
| rioxxterms.licenseref.uri | https://creativecommons.org/licenses/by-sa/4.0/ | |
| datacite.contributor.supervisor | Elliott, Stephen R | |
| dcterms.format | xyz, csv, xml, zip | |
| dc.contributor.orcid | Mocanu, Felix-Cosmin [0000-0001-6649-3029] | |
| dc.contributor.orcid | Konstantinou, Konstantinos [0000-0003-1291-817X] | |
| rioxxterms.type | Other | |
| datacite.issupplementto.doi | 10.1021/acs.jpcb.8b06476 |
Files in this item
This item appears in the following Collection(s)
Except where otherwise noted, this item's licence is described as Attribution-ShareAlike 4.0 International (CC BY-SA 4.0)