Data

PtAu Nanoparticle Data Set

Commonwealth Scientific and Industrial Research Organisation
Ting, Jonathan ; Barnard, Amanda ; Opletal, George
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ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Adc&rfr_id=info%3Asid%2FANDS&rft_id=info:doi10.25919/tdnv-jp30&rft.title=PtAu Nanoparticle Data Set&rft.identifier=10.25919/tdnv-jp30&rft.publisher=Commonwealth Scientific and Industrial Research Organisation (CSIRO)&rft.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.Simulated by Jonathan Y. C. Ting for the purposes of studying the impact of structural disorder, anisotropy, and polydispersity on the properties of PtAu nanoparticle ensembles.&rft.creator=Ting, Jonathan &rft.creator=Barnard, Amanda &rft.creator=Opletal, George &rft.date=2023&rft.edition=v1&rft_rights=All Rights (including copyright) CSIRO, Australian National University 2023.&rft_rights=Creative Commons Attribution https://creativecommons.org/licenses/by/4.0/&rft_subject=material&rft_subject=molecular dynamics&rft_subject=nanoparticle nanostructure&rft_subject=computational simulation&rft_subject=results&rft_subject=platinum&rft_subject=gold&rft_subject=xyz&rft_subject=configurations&rft_subject=structures&rft_subject=features&rft_subject=Condensed matter physics not elsewhere classified&rft_subject=Condensed matter physics&rft_subject=PHYSICAL SCIENCES&rft_subject=Theory and design of materials&rft_subject=Macromolecular and materials chemistry&rft_subject=CHEMICAL SCIENCES&rft_subject=Inorganic materials (incl. nanomaterials)&rft_subject=Artificial intelligence not elsewhere classified&rft_subject=Artificial intelligence&rft_subject=INFORMATION AND COMPUTING SCIENCES&rft_subject=Theoretical and computational chemistry not elsewhere classified&rft_subject=Theoretical and computational chemistry&rft_subject=Data mining and knowledge discovery&rft_subject=Data management and data science&rft_subject=Applications in physical sciences&rft_subject=Applied computing&rft_subject=Nanotechnology not elsewhere classified&rft_subject=Nanotechnology&rft_subject=ENGINEERING&rft.type=dataset&rft.language=English Access the data
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All Rights (including copyright) CSIRO, Australian National University 2023.

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Brief 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.

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Simulated by Jonathan Y. C. Ting for the purposes of studying the impact of structural disorder, anisotropy, and polydispersity on the properties of PtAu nanoparticle ensembles.

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Applications in Physical Sciences | Applied Computing | Artificial Intelligence | Artificial Intelligence Not Elsewhere Classified | Chemical Sciences | Condensed Matter Physics | Condensed Matter Physics Not Elsewhere Classified | Data Management and Data Science | Data Mining and Knowledge Discovery | Engineering | Information and Computing Sciences | Inorganic Materials (Incl. Nanomaterials) | Macromolecular and Materials Chemistry | Nanotechnology | Nanotechnology Not Elsewhere Classified | Physical Sciences | Theoretical and Computational Chemistry | Theoretical and Computational Chemistry Not Elsewhere Classified | Theory and Design of Materials | computational simulation | configurations | features | gold | material | molecular dynamics | nanoparticle nanostructure | platinum | results | structures | xyz |

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