Dataset

AgPd_NPJ_2021


Download Original Data Files 200.2 KB
Download Dataset Parquet Files 628.7 KB
Download Dataset XYZ Files 185.3 KB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

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 :
22
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 :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.