Datasets:

colabfit
/

CHON_JCP_2020

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: CHON JCP 2020

Cite this dataset
Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779

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_3td9plyix4ib_0

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Dataset Name

CHON JCP 2020

Description

This dataset of molecular structures was extracted, using the NOMAD API, from all available structures in the NOMAD Archive that only include C, H, O, and N. This dataset consists of 50.42% H, 30.41% C, 10.36% N, and 8.81% O and includes 96 804 atomic environments in 5217 structures.

Dataset authors

Berk Onat, Christoph Ortner, James R. Kermode

Publication

https://doi.org/10.1063/5.0016005

Original data link

https://github.com/DescriptorZoo/sensitivity-dimensionality-results/tree/master/datasets

License

MIT

Number of unique molecular configurations

3774

Number of atoms

60197

Elements included

C, H, N, O

Properties included

energy, cauchy stress

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 Onat, B., Ortner, C., and Kermode, J. R. CHON JCP 2020. ColabFit, 2023. https://doi.org/10.60732/c5e37779