colabfit/Graphene-hBN_and_Graphene-Graphene_DFT_D3

Graphene-hBN和Graphene-Graphene DFT D3数据集包含了使用DFT（密度泛函理论）和D3范德瓦尔斯修正进行计算的Graphene-Graphene和Graphene-hBN的ab initio计算数据。该数据集系列包含了不同层间距和错位的结构数据，还包括使用D2范德瓦尔斯修正的DFT和QMC（量子蒙特卡洛）方法计算的数据。数据集共有368个独特的分子配置，包含13248个原子，包含的元素有B（硼）、C（碳）、N（氮），并且包括了能量属性。

The Graphene-hBN and Graphene-Graphene DFT D3 dataset contains ab initio calculation data for Graphene-Graphene and Graphene-hexagonal boron nitride (hBN) structures with different interlayer distances and disregistries, calculated using DFT with D3 van der Waals corrections, DFT with D2 van der Waals corrections, and QMC methods. The dataset series includes data for structures with different layer separations and misalignments, and it also includes calculations using DFT with D2 van der Waals corrections and QMC methods. There are a total of 368 unique molecular configurations in the dataset, containing 13,248 atoms, including the elements B (Boron), C (Carbon), N (Nitrogen), and it includes the energy property.