Dataset

CGM-MLP_natcomm2023_screening_amorphous_carbon_test



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Name CGM-MLP_natcomm2023_screening_amorphous_carbon_test
Extended ID CGM-MLP_natcomm2023_screening_amorphous_carbon_test_ZhangYiLaiPengLi__DS_wt0m3lxcdy52_0
Description 493 structures available from the GAP-20 database, excluding any structures present in the training set. 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 494
Number of Configurations 494
Number of Atoms 32,279
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_wt0m3lxcdy52_0
Files colabfitspec.json

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