Dataset

Cu_FHI-aims_NPJCM_2021


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Name Cu_FHI-aims_NPJCM_2021
Extended ID Cu_FHI-aims_NPJCM_2021__Lysogorskiy-Oord-Bochkarev-Menon-Rinaldi-Hammerschmidt-Mrovec-Thompson-Csányi-Ortner-Drautz__DS_39v8vn61tlzl_0
Description Approximately 46,000 configurations of copper, including small and bulk structures, surfaces, interfaces, point defects, and randomly modified variants. Also includes structures with displaced or missing atoms.
Authors Yury Lysogorskiy
Cas van der Oord
Anton Bochkarev
Sarath Menon
Matteo Rinaldi
Thomas Hammerschmidt
Matous Mrovec
Aidan Thompson
Gábor Csányi
Christoph Ortner
Ralf Drautz
DOI 10.60732/c712b78a
https://commons.datacite.org/doi.org/10.60732/c712b78a
https://doi.datacite.org/dois/10.60732%2Fc712b78a
https://doi.org/10.60732/c712b78a

Cite as: Lysogorskiy, Y., Oord, C., Bochkarev, A., Menon, S., Rinaldi, M., Hammerschmidt, T., Mrovec, M., Thompson, A., Csányi, G., Ortner, C., and Drautz, R. "Cu FHI-aims NPJCM 2021." ColabFit, 2023. https://doi.org/10.60732/c712b78a.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements Cu (100.0%)
Number of Configurations 46,583
Number of Atoms 308,679
Links https://doi.org/10.5281/zenodo.4734035
https://doi.org/10.1038/s41524-021-00559-9
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_39v8vn61tlzl_0
Files colabfitspec.json

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