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End of preview. Expand in Data Studio
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020. ColabFit, 2023. https://doi.org/10.60732/fd1b78a8
Cite this dataset
Rowe, P., Deringer, V. L., Gasparotto, P., Csányi, G., and Michaelides, A. Carbon GAP JCP 2020. ColabFit, 2023. https://doi.org/10.60732/fd1b78a8This 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_on6fusdw5n8q_0
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https://materials.colabfit.org
Dataset Name
Carbon GAP JCP 2020
Description
GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.
Dataset authors
Patrick Rowe, Volker L. Deringer, Piero Gasparotto, Gábor Csányi, Angelos Michaelides
Publication
https://doi.org/10.1063/5.0005084
Original data link
https://www.repository.cam.ac.uk/handle/1810/307452
License
CC-BY-4.0
Number of unique molecular configurations
16906
Number of atoms
1270764
Elements included
C
Properties included
energy, atomic forces, 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. 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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