Dataset

AgPd_NPJ_2021


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Name :
AgPd_NPJ_2021
Extended ID :
AgPd_NPJ_2021__Rosenbrock-Gubaev-Shapeev-Partay-Bernstein-Csanyi-Hart__DS_y5m3hunroa7x_0
ColabFit ID :
DS_y5m3hunroa7x_0
Files :
colabfitspec.json
Description :
The dataset consists of energies, forces and virials for DFT-VASP-generated Ag-Pd systems. The data was used to fit an active learned dataset which was used to compare MTP- and SOAP-GAP-generated potentials.
Authors :
Conrad W. Rosenbrock, Konstantin Gubaev, Alexander V. Shapeev, Livia B. Pártay, Noam Bernstein, Gábor Csányi, Gus L. W. Hart
DOI :
10.60732/b0e39006 https://commons.datacite.org/doi.org/10.60732/b0e39006 https://doi.datacite.org/dois/10.60732%2Fb0e39006 https://doi.org/10.60732/b0e39006 Cite as: Rosenbrock, C. W., Gubaev, K., Shapeev, A. V., Pártay, L. B., Bernstein, N., Csányi, G., and Hart, G. L. W. "AgPd NPJ 2021." ColabFit, 2023. https://doi.org/10.60732/b0e39006.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
993
Num. Atoms :
7,260
Downloads :
17
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ag (49.9%) Pd (50.1%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1038/s41524-020-00477-2
Data Source Link :
https://github.com/msg-byu/agpd
Configuration Sets by Name :
Configuration Sets by ID :
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