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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: 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: TSFF PLOS 2022
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---
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# Dataset
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TSFF PLOS 2022
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### Description
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One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.
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<br>Additional details stored in dataset columns prepended with "dataset_".
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### Dataset authors
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Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Brandon E. Haines, Per-Ola Norrby, Paul Helquist, Olaf Wiest
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### Publication
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https://doi.org/10.1371/journal.pone.0264960
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### Original data link
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https://doi.org/10.1371/journal.pone.0264960.s001
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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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1
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### Number of atoms
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117
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### Elements included
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C, H, N, O, S
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### Properties included
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energy, atomic forces, cauchy stress
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### Cite this dataset
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Quinn, T. R., Patel, H. N., Koh, K. H., Haines, B. E., Norrby, P., Helquist, P., and Wiest, O. _TSFF PLOS 2022_. ColabFit, 2023. https://doi.org/10.60732/e75f2602
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