Datasets:
Add NNIP_FeH_PRM_2021 readme file
Browse files
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: cc-by-4.0
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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: NNIP FeH PRM 2021
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---
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### Cite this dataset
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Meng, F., Du, J., Shinzato, S., Mori, H., Yu, P., Matsubara, K., Ishikawa, N., and Ogata, S. _NNIP FeH PRM 2021_. ColabFit, 2023. https://doi.org/10.60732/6e08b70b
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### View on the ColabFit Exchange
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https://materials.colabfit.org/id/DS_nb8hcpibz1dt_0
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# Dataset Name
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NNIP FeH PRM 2021
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### Description
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Approximately 20,000 configurations from a dataset of alpha-iron and hydrogen. Properties include forces and potential energy, calculated using VASP at the DFT level using the GGA-PBE functional.
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<br>Additional details stored in dataset columns prepended with "dataset_".
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### Dataset authors
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Fan-Shun Meng, Jun-Ping Du, Shuhei Shinzato, Hideki Mori, Peijun Yu, Kazuki Matsubara, Nobuyuki Ishikawa, Shigenobu Ogata
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### Publication
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https://doi.org/10.1103/PhysRevMaterials.5.113606
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### Original data link
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https://github.com/mengfsou/NNIP-FeH
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### License
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CC-BY-4.0
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### Number of unique molecular configurations
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20920
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### Number of atoms
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1870008
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### Elements included
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Fe, H
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### Properties included
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energy, atomic forces, cauchy stress
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