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- ---
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- configs:
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- - config_name: default
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- data_files: "main/*.parquet"
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- license: gpl-3.0
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- tags:
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- - molecular dynamics
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- - mlip
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- - interatomic potential
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- pretty_name: SIMPLE NN SiO2
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- ---
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- # Dataset
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- SIMPLE NN SiO2
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- ### Description
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- 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.
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- <br>Additional details stored in dataset columns prepended with "dataset_".
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- ### Dataset authors
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- Kyuhyun Lee, Dongsun Yoo, Wonseok Jeong, Seungwu Han
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- ### Publication
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- https://doi.org/10.1016/j.cpc.2019.04.014
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- ### Original data link
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- https://doi.org/10.17632/pjv2yr7pvr.1
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- ### License
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- gpl-3.0
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- ### Number of unique molecular configurations
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- 10000
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- ### Number of atoms
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- 600000
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- ### Elements included
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- O, Si
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- ### Properties included
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- energy, atomic forces, cauchy stress