Dataset

C_Gardner_2022


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Name :
C_Gardner_2022
Extended ID :
C_Gardner_2022__Gardner-Beaulieu-Deringer__DS_mma0w04wa4cs_0
ColabFit ID :
DS_mma0w04wa4cs_0
Files :
colabfitspec.json
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.
Authors :
John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer
DOI :
10.60732/8ecd90ee https://commons.datacite.org/doi.org/10.60732/8ecd90ee https://doi.datacite.org/dois/10.60732%2F8ecd90ee https://doi.org/10.60732/8ecd90ee Cite as: Gardner, J. L. A., Beaulieu, Z. F., and Deringer, V. L. "C Gardner 2022." ColabFit, 2023. https://doi.org/10.60732/8ecd90ee.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
115,199
Num. Atoms :
23,039,800
Downloads :
57
Calculated Property Types :
atomic_forces cauchy_stress
Elements :
C (100.0%)
Methods :
IP-C-GAP-17
Software :
LAMMPS
Publication Link :
https://doi.org/10.1039/D2DD00137C
Data Source Link :
https://github.com/jla-gardner/carbon-data
Other Links :
https://doi.org/10.48550/arXiv.2211.16443
Configuration Sets by Name :
Configuration Sets by ID :
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