Dataset

Graphene-hBN_and_Graphene-Graphene_QMC


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Species content of dataset



Name :
Graphene-hBN_and_Graphene-Graphene_QMC
Extended ID :
Graphene-hBN_and_Graphene-Graphene_QMC__Krongchon-Wagner-Rakib-Palmer-Ertekin-Johnson__DS_l6rsjw1zaov0_0
ColabFit ID :
DS_l6rsjw1zaov0_0
Files :
colabfitspec.json
Description :
The QMC-calculated 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 QMC." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
75
Num. Atoms :
2,700
Downloads :
0
Calculated Property Types :
energy
Elements :
B (10.33%) C (79.33%) N (10.33%)
Methods :
IP-QMC
Software :
QMCPACK
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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