Dataset

SIMPLE_NN_SiO2


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Name :
SIMPLE_NN_SiO2
Extended ID :
SIMPLE_NN_SiO2__Lee-Yoo-Jeong-Han__DS_w2ngtxl0ep5d_0
ColabFit ID :
DS_w2ngtxl0ep5d_0
Files :
colabfitspec.json
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.
Num. Configurations :
9,997
Num. Atoms :
599,820
Downloads :
29
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
O (66.67%) Si (33.33%)
Methods :
DFT-PBE
Software :
VASP
Publication Link :
https://doi.org/10.1016/j.cpc.2019.04.014
Data Source Link :
https://doi.org/10.17632/pjv2yr7pvr.1
Configuration Sets by Name :
Configuration Sets by ID :
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