Name: Graphene-hBN and Graphene-Graphene QMC
License: CC-BY-4.0

Dataset

Graphene-hBN_and_Graphene-Graphene_QMC

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Species content of dataset

Name :

Graphene-hBN_and_Graphene-Graphene_QMC

Authors :

Kittithat Krongchon, Lucas K. Wagner, Tawfiqur Rakib, Daniel Palmer, Elif Ertekin, Harley T. Johnson

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.

DOI :

https://doi.org/None https://commons.datacite.org/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.

ColabFit ID :

DS_l6rsjw1zaov0_0

Extended ID :

Graphene-hBN_and_Graphene-Graphene_QMC__Krongchon-Wagner-Rakib-Palmer-Ertekin-Johnson__DS_l6rsjw1zaov0_0

Date Added :

2025-10-08

License :

CC-BY-4.0

Downloads :

Num. Configurations :

Num. Atoms :

2,700

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

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