Record Details

PtAu Nanoparticle Data Set

CSIRO RDS Repository

View Archive Info
 
 
Field Value
 
Title PtAu Nanoparticle Data Set
 
Creator Jonathan Ting
 
Subject Condensed matter physics not elsewhere classified
Theory and design of materials
Inorganic materials (incl. nanomaterials)
Artificial intelligence not elsewhere classified
Theoretical and computational chemistry not elsewhere classified
Data mining and knowledge discovery
Applications in physical sciences
Nanotechnology not elsewhere classified
 
Description This is a set of 162770 platinum-gold (PtAu) nanoparticle FINAL CONFIGURATIONS, for use in data-driven studies. These structures have been optimised (fully relaxed) using molecular dynamics with an embedded atom (EAM) interatomic potential, at various temperatures.
All files are in XYZ format, and the naming convention is defined in the accompanying CSV file that lists all of the structural features and property indicators (see Supporting Attachments).
Sizes range from 105 atoms to 4631 atoms, with both crystalline and non-crystalline configurations and regions. Each nanoparticle has been characterised using a variety of topological features, including size, lattice structure, surface curvature, and several order parameters. The final 2 columns are target labels, providing the total energy and the excess formation energy. Links to publications describing these property labels are provided in the meta data. Other features can also be used as labels as desired.
Note that the elemental order in the dataset title correspond to structurally distinct sets as documented in the methodology file.
 
Publisher CSIRO
 
Contributor Amanda Barnard
George Opletal
 
Date 2023-03-29
 
Type —
 
Format —
 
Identifier csiro:58484
 
Language —
 
Coverage —
 
Rights —