Datasets:

colabfit
/

ISO17_NC_2017

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc0-1.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: ISO17 NC 2017

Cite this dataset
Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. ISO17 NC 2017. ColabFit, 2023. https://doi.org/10.60732/ad0a0039

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_ngsaypfb9rnj_0

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Dataset Name

ISO17 NC 2017

Description

129 molecules of composition C7O2H10 from the QM9 dataset with 5000 conformational geometries apiece. Molecular dynamics data was simulated using the Fritz-Haber Institute ab initio simulation software.

Dataset authors

Jonathan Vandermause, Yu Xie, Jin Soo Lim, Cameron J. Owen, Boris Kozinsky

Publication

https://proceedings.neurips.cc/paper/2017/hash/303ed4c69846ab36c2904d3ba8573050-Abstract.html

Original data link

http://quantum-machine.org/datasets/

License

CC0-1.0

Number of unique molecular configurations

640791

Number of atoms

12175029

Elements included

C, 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 Vandermause, J., Xie, Y., Lim, J. S., Owen, C. J., and Kozinsky, B. ISO17 NC 2017. ColabFit, 2023. https://doi.org/10.60732/ad0a0039