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End of preview. Expand
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Cite this dataset
Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08
Cite this dataset
Lee, K., Yoo, D., Jeong, W., and Han, S. SIMPLE NN SiO2. ColabFit, 2023. https://doi.org/10.60732/9903bf08This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_w2ngtxl0ep5d_0
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Dataset Name
SIMPLE NN SiO2
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.
Dataset authors
Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han
Publication
https://doi.org/10.1016/j.cpc.2019.04.014
Original data link
https://doi.org/10.17632/pjv2yr7pvr.1
License
GPL-3.0
Number of unique molecular configurations
9997
Number of atoms
599820
Elements included
O, Si
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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