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_vx0e182435cn_0
CS_a7yw2ig3vq6d_0
Calculated Properties
ColabFit ID DS_3qumwe2j8lib_0
Files colabfitspec.json

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