Dataset

CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train



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Name CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train
Extended ID CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train_ZhangYiLaiPengLi__DS_j6w4ru800ukq_0
Description 1090 structures uniformly selected from the MD/tfMC simulation during the training process of CGM-MLPs. 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 (13.42%)
Cu (86.58%)
Number of Data Objects 1,091
Number of Configurations 1,091
Number of Atoms 362,898
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_j6w4ru800ukq_0
Files colabfitspec.json

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