Dataset

CGM-MLP_natcomm2023_screening_amorphous_carbon_train



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Name CGM-MLP_natcomm2023_screening_amorphous_carbon_train
Extended ID CGM-MLP_natcomm2023_screening_amorphous_carbon_train_ZhangYiLaiPengLi__DS_taxwl7jo4f8a_0
Description 2558 structures selected from the GAP-20 database. 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 (100.0%)
Number of Data Objects 2,559
Number of Configurations 2,559
Number of Atoms 168,191
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_taxwl7jo4f8a_0
Files colabfitspec.json

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