Dataset

NNP-Ga2O3


Download Original Data Files 117.9 MB
Download Dataset Parquet Files 69.3 MB

Species content of dataset



Name :
NNP-Ga2O3
Extended ID :
NNP-Ga2O3__Li-Liu-Rohskopf-Gordiz-Henry-Lee-Luo__DS_3qumwe2j8lib_0
ColabFit ID :
DS_3qumwe2j8lib_0
Files :
colabfitspec.json
Description :
9,200 configurations of beta-Ga2O3, including two configuration sets. One contains DFT data for 8400 configurations simulated between temperatures of 50K - 600K. The second contains configurations with 0K simulation temperature.
Authors :
Ruiyang Li, Zeyu Liu, Andrew Rohskopf, Kiarash Gordiz, Asegun Henry, Eungkyu Lee, Tengfei Luo
DOI :
10.60732/6fd38e1f https://commons.datacite.org/doi.org/10.60732/6fd38e1f https://doi.datacite.org/dois/10.60732%2F6fd38e1f https://doi.org/10.60732/6fd38e1f Cite as: Li, R., Liu, Z., Rohskopf, A., Gordiz, K., Henry, A., Lee, E., and Luo, T. "NNP-Ga2O3." ColabFit, 2023. https://doi.org/10.60732/6fd38e1f.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
9,200
Num. Atoms :
2,944,000
Downloads :
7
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
Ga (40.0%) O (60.0%)
Methods :
DFT-QUICKSTEP
Software :
CP2K
Publication Link :
https://doi.org/10.1063/5.0025051
Data Source Link :
https://github.com/RuiyangLi6/NNP_Ga2O3
Configuration Sets by Name :
Configuration Sets by ID :
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