Dataset

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train



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Name CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train
Extended ID CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_train_ZhangYiLaiPengLi__DS_6sjhg1f8fv5j_0
Description 588 structures selected from the AIMD simulation of the Cu(111) slab, including both the C1-C18 clusters on the Cu(111) slab. 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
Elements C (2.22%)
Cu (97.78%)
Number of Data Objects 588
Number of Configurations 588
Number of Atoms 115,460
Links https://doi.org/10.1038/s41467-023-44525-z
https://github.com/sjtudizhang/CGM-MLP
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects
ColabFit ID DS_6sjhg1f8fv5j_0
Files colabfitspec.json

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