Dataset
C_NPJ2020
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| Name | C_NPJ2020 |
|---|---|
| Extended ID | C_NPJ2020__Wen-Tadmor__DS_qph0akhjv9kv_0 |
| Description | The dataset consists of energies and forces for monolayer graphene, bilayer graphene, graphite, and diamond in various states, including strained static structures and configurations drawn from ab initio MD trajectories. A total number of 4788 configurations was generated from DFT calculations using the Vienna Ab initio Simulation Package (VASP). The energies and forces are stored in the extended XYZ format. One file for each configuration. |
| Authors |
Mingjian Wen Ellad B. Tadmor |
| DOI |
10.60732/e65112ef
https://commons.datacite.org/doi.org/10.60732/e65112ef https://doi.datacite.org/dois/10.60732%2Fe65112ef https://doi.org/10.60732/e65112ef Cite as: Wen, M., and Tadmor, E. B. "C NPJ2020." ColabFit, 2023. https://doi.org/10.60732/e65112ef. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (100.0%)
|
| Number of Configurations | 4,769 |
| Number of Atoms | 228,396 |
| Publication Link | https://doi.org/10.1038/s41524-020-00390-8 |
| Data Source Link | https://doi.org/10.6084/m9.figshare.12649811.v1 |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_qph0akhjv9kv_0 |
| Downloads | 9 |
| Files | colabfitspec.json |
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