Add SIMPLE_NN_SiO2 readme file
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README.md
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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
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