Dataset
NNP-Ga2O3
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| Name | NNP-Ga2O3 |
|---|---|
| Extended ID | NNP-Ga2O3__Li-Liu-Rohskopf-Gordiz-Henry-Lee-Luo__DS_3qumwe2j8lib_0 |
| 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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
Ga (40.0%) O (60.0%) |
| Number of Configurations | 9,200 |
| Number of Atoms | 2,944,000 |
| Links |
https://github.com/RuiyangLi6/NNP_Ga2O3 https://doi.org/10.1063/5.0025051 |
| Configuration Sets by Name |
NNP-Ga2O3_with_0K — All configurations from NNP-Ga2O3 dataset, including those simulated between temperatures 0K - 600K NNP-Ga2O3_without_0K — Configurations from NNP-Ga2O3 dataset simulated between temperatures 50K - 600K |
| Configuration Sets by ID |
CS_a7yw2ig3vq6d_0 CS_vx0e182435cn_0 |
| Calculated Properties | |
| ColabFit ID | DS_3qumwe2j8lib_0 |
| Files | colabfitspec.json |
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