Dataset

CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train


Download Original Data Files 6.6 MB
Download Dataset Parquet Files 9.1 MB
Download Dataset XYZ Files 6.6 MB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train
Extended ID :
CGM-MLP_natcomm2023_screening_deposited-carbon@Cu_train__Zhang-Yi-Lai-Peng-Li__DS_j6w4ru800ukq_0
ColabFit ID :
DS_j6w4ru800ukq_0
Files :
colabfitspec.json
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
DOI :
10.60732/535052eb https://commons.datacite.org/doi.org/10.60732/535052eb https://doi.datacite.org/dois/10.60732%2F535052eb https://doi.org/10.60732/535052eb Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening deposited-carbon@Cu train." ColabFit, 2024. https://doi.org/10.60732/535052eb.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,091
Num. Atoms :
362,898
Downloads :
23
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (13.42%) Cu (86.58%)
Methods :
DFT-PBE+D3
Software :
CP2K
Publication Link :
https://doi.org/10.1038/s41467-023-44525-z
Data Source Link :
https://github.com/sjtudizhang/CGM-MLP
Configuration Sets by Name :
Configuration Sets by ID :
Report an issue with this dataset

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.