Dataset

Si-H-GAP_validation


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Name :
Si-H-GAP_validation
Extended ID :
Si-H-GAP_validation__Unruh-Meidanshahi-Goodnick-Csanyi-Zimanyi__DS_vywqeohskg2j_0
ColabFit ID :
DS_vywqeohskg2j_0
Files :
colabfitspec.json
Description :
A set of validation configurations of hydrogenated liquid and amorphous silicon from the datasets for Si-H-GAP. These configurations served to augment the reference set as a final benchmark for NEP model performance.
Authors :
Davis Unruh, Reza Vatan Meidanshahi, Stephen M. Goodnick, Gábor Csányi, Gergely T. Zimányi
DOI :
10.60732/d2f86b68 https://commons.datacite.org/doi.org/10.60732/d2f86b68 https://doi.datacite.org/dois/10.60732%2Fd2f86b68 https://doi.org/10.60732/d2f86b68 Cite as: Unruh, D., Meidanshahi, R. V., Goodnick, S. M., Csányi, G., and Zimányi, G. T. "Si-H-GAP validation." ColabFit, 2023. https://doi.org/10.60732/d2f86b68.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
150
Num. Atoms :
23,000
Downloads :
13
Calculated Property Types :
cauchy_stress energy
Elements :
H (9.57%) Si (90.43%)
Methods :
DFT-PBE
Software :
Quantum ESPRESSO
Publication Link :
https://doi.org/10.1103/PhysRevMaterials.6.065603
Data Source Link :
https://github.com/dgunruh/Si-H-GAP
Configuration Sets by Name :
Configuration Sets by ID :
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