Datasets:

colabfit
/

TSFF_PLOS_2022

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: TSFF PLOS 2022

Cite this dataset
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

This 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_a0bxs66goqvv_0

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Dataset Name

TSFF PLOS 2022

Description

One configuration of an enzyme: training data for a quantum-guided molecular mechanics model.

Dataset authors

Taylor R. Quinn, Himani N. Patel, Kevin H. Koh, Brandon E. Haines, Per-Ola Norrby, Paul Helquist, Olaf Wiest

Publication

https://doi.org/10.1371/journal.pone.0264960

Original data link

https://doi.org/10.1371/journal.pone.0264960.s001

License

CC-BY-4.0

Number of unique molecular configurations

Number of atoms

117

Elements included

C, H, N, O, S

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. If cs/ 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).

Cite this dataset 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