Dataset

CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test



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Name CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test
Extended ID CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_test_ZhangYiLaiPengLi__DS_5r9dvov8nq7c_0
Description 468 structures uniformly selected from the MD/tfMC simulation, excluding any structures that are part of 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 (13.59%)
Cu (86.41%)
Number of Data Objects 469
Number of Configurations 469
Number of Atoms 156,312
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_5r9dvov8nq7c_0
Files colabfitspec.json

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