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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