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End of preview. Expand in Data Studio
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
Cite this dataset
Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. C Gardner 2022. ColabFit, 2023. https://doi.org/10.60732/8ecd90eeThis 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
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
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
C
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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