Dataset

Si_PRX_GAP


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Name :
Si_PRX_GAP
Extended ID :
Si_PRX_GAP__Bartok-Kermode-Bernstein-Csanyi__DS_u9wd92plbetq_0
ColabFit ID :
DS_u9wd92plbetq_0
Files :
colabfitspec.json
Description :
The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties.
Authors :
Albert P. Bartók, James Kermode, Noam Bernstein, Gábor Csányi
DOI :
10.60732/8e9bc5b0 https://commons.datacite.org/doi.org/10.60732/8e9bc5b0 https://doi.datacite.org/dois/10.60732%2F8e9bc5b0 https://doi.org/10.60732/8e9bc5b0 Cite as: Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. "Si PRX GAP." ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
2,231
Num. Atoms :
162,365
Downloads :
34
Calculated Property Types :
cauchy_stress energy
Elements :
Si (100.0%)
Methods :
DFT-PW91 DFT-PBE
Software :
CASTEP
Publication Link :
https://doi.org/10.1103/PhysRevX.8.041048
Data Source Link :
https://doi.org/10.17863/CAM.65004
Configuration Sets by Name :
Configuration Sets by ID :
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