Dataset

Graphene-hBN_and_Graphene-Graphene_DFT_D2


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Name :
Graphene-hBN_and_Graphene-Graphene_DFT_D2
Extended ID :
Graphene-hBN_and_Graphene-Graphene_DFT_D2__Krongchon-Wagner-Rakib-Palmer-Ertekin-Johnson__DS_i9opcjvsb707_0
ColabFit ID :
DS_i9opcjvsb707_0
Files :
colabfitspec.json
Description :
The DFT with D2 vdW corrections split of the Graphene-hBN_and_Graphene-Graphene dataset. This dataset family (see other Graphene-hBN_and_Graphene_Graphene datasets) contains data for Graphene-Graphene and Graphene-hexagonal boron nitride (hBN) ab initio calculations for structures with different interlayer distances and disregistries, calculated using DFT with D2 van der Waals corrections, DFT with D3 van der Waals corrections, and QMC methods.
Authors :
Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rakib, Daniel Palmer, Elif Ertekin, Harley T. Johnson
DOI :
None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: Krongchon, K., Wagner, L. K., Rakib, T., Palmer, D., Ertekin, E., and Johnson, H. T. "Graphene-hBN and Graphene-Graphene DFT D2." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
368
Num. Atoms :
13,248
Downloads :
14
Calculated Property Types :
energy
Elements :
B (6.79%) C (86.41%) N (6.79%)
Methods :
DFT-PBE+D2
Software :
Quantum ESPRESSO
Publication Link :
https://doi.org/10.1103/xkwm-zd77
Other Links :
https://doi.org/10.18126/wms3-v894
Configuration Sets by Name :
Configuration Sets by ID :
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