Datasets:

colabfit
/

HO_PNAS_2019

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: HO PNAS 2019

Cite this dataset
Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. HO PNAS 2019. ColabFit, 2023. https://doi.org/10.60732/07f8deb4

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_o73heom14iew_0

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Dataset Name

HO PNAS 2019

Description

1590 configurations of H2O/water with total energy and forces calculated using a hybrid approach at DFT/revPBE0-D3 level of theory.

Dataset authors

Bingqing Cheng, Edgar A. Engel, Jörg Behler, Christoph Dellago, Michele Ceriotti

Publication

https://doi.org/10.1073/pnas.1815117116

Original data link

https://archive.materialscloud.org/record/2018.0020/v1

License

CC-BY-4.0

Number of unique molecular configurations

1588

Number of atoms

304896

Elements included

H, O

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 Cheng, B., Engel, E. A., Behler, J., Dellago, C., and Ceriotti, M. HO PNAS 2019. ColabFit, 2023. https://doi.org/10.60732/07f8deb4