CUED Publications database

Research data supporting "Machine learning based interatomic potential for amorphous carbon"

Deringer, VL and Csanyi, G Research data supporting "Machine learning based interatomic potential for amorphous carbon". (Unpublished)

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Abstract

Raw data relevant to the GAP interatomic potential model described in the publication, including output of molecular-dynamics trajectories, DFT reference data, and input files for GAP fitting. Due to the large file sizes, datasets from DFT-based molecular-dynamics simulations ("..._cp2k.tar.gz") and from GAP-based surface simulations ("..._surfaces.tar.gz") are provided as separate archives. The other data, including the GAP fitting input, are included in the main data file.

Item Type: Article
Uncontrolled Keywords: Gaussian approximation potential (GAP) amorphous carbon molecular dynamics density-functional theory (DFT)
Subjects: UNSPECIFIED
Divisions: Div C > Applied Mechanics
Div C > Materials Engineering
Depositing User: Cron Job
Date Deposited: 17 Jul 2017 19:55
Last Modified: 12 Oct 2017 01:47
DOI: doi:10.17863/CAM.7453