ICAR Research Data Repository for Knowledge Management
PtPd Nanoparticle Data Set
CSIRO RDS Repository
View Archive Info| Field | Value | |
| Title |
PtPd Nanoparticle Data Set
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| Creator |
Jonathan Ting
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| Subject |
Inorganic materials (incl. nanomaterials)
Applications in physical sciences Condensed matter physics not elsewhere classified Artificial intelligence not elsewhere classified Data mining and knowledge discovery Theory and design of materials Nanotechnology not elsewhere classified Theoretical and computational chemistry not elsewhere classified |
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| Description |
This is a set of 150781 platinum-palladium (PtPd) 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. |
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| Publisher |
CSIRO
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| Contributor |
Amanda Barnard
George Opletal |
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| Date |
2023-03-29
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| Type |
—
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| Format |
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| Identifier |
csiro:58487
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| Language |
—
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| Coverage |
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| Rights |
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