Dataset

SIMPLE_NN_SiO2

Download Original Data Files 12.1 MB

Download Dataset Parquet Files 18.7 MB

Download Dataset XYZ Files 13.2 MB

Find on Hugging Face 🤗

Species content of dataset

Dataset viewer powered by Hugging Face

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 :

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 :

Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.