Dataset
SIMPLE_NN_SiO2
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| Name | SIMPLE_NN_SiO2 |
|---|---|
| Extended ID | SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0 |
| Description | 10,000 configurations of SiO2 used as an example for the SIMPLE-NN machine learning model. Dataset includes three types of crystals: quartz, cristobalite and tridymite; amorphous; and liquid phase SiO2. Structures with distortion from compression, monoaxial strain and shear strain were also included in the training set. |
| Authors |
Kyuhyun Lee Dongsun Yoo Wonseok Jeong Seungwu Han |
| DOI |
10.60732/9903bf08
https://commons.datacite.org/doi.org/10.60732/9903bf08 https://doi.datacite.org/dois/10.60732%2F9903bf08 https://doi.org/10.60732/9903bf08 Cite as: Lee, K., Yoo, D., Jeong, W., and Han, S. "SIMPLE NN SiO2." ColabFit, 2023. https://doi.org/10.60732/9903bf08. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
O (66.67%) Si (33.33%) |
| Number of Configurations | 10,000 |
| Number of Atoms | 600,000 |
| Links |
https://doi.org/10.17632/pjv2yr7pvr.1 https://doi.org/10.1016/j.cpc.2019.04.014 |
| Configuration Sets by Name | (None) |
| Configuration Sets by ID | (None) |
| Calculated Properties | |
| ColabFit ID | DS_w2ngtxl0ep5d_0 |
| Files | colabfitspec.json |
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