Datasets:

colabfit
/

C_Gardner_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: C Gardner 2022

Cite this dataset
Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90ee

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_mma0w04wa4cs_0

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Dataset Name

C Gardner 2022

Description

Approximately 115,000 configurations of carbon with 200 atoms, with simulated melt, quench, reheat, then annealing at the noted temperature. Includes a variety of carbon structures.

Dataset authors

John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer

Publication

https://doi.org/10.1039/D2DD00137C

Original data link

https://github.com/jla-gardner/carbon-data

License

CC-BY-4.0

Number of unique molecular configurations

115199

Number of atoms

23039800

Elements included

Properties included

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 Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90ee