Download Dataset XYZ file

Name CGM-MLP_natcomm2023_screening_graphite_train
Extended ID CGM-MLP_natcomm2023_screening_graphite_train_ZhangYiLaiPengLi__DS_jasbxoigo7r4_0
Description 40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. This dataset was one of the datasets used in testing screening parameters during the process of producing an active learning dataset for Cu-C interactions for the purposes of exploring substrate-catalyzed deposition as a means of controllable synthesis of carbon nanomaterials. The combined dataset includes structures from the Carbon_GAP_20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
Authors Di Zhang
Peiyun Yi
Xinmin Lai
Linfa Peng
Hao Li
DOI 10.60732/85590078

Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening graphite train." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (100.0%)
Number of Data Objects 41
Number of Configurations 41
Number of Atoms 1,968
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_jasbxoigo7r4_0
Files colabfitspec.json

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.