Dataset

CGM-MLP_natcomm2023_screening_amorphous_carbon_test


Download Original Data Files 883.3 KB
Download Dataset Parquet Files 1.7 MB
Download Dataset XYZ Files 894.9 KB
Find on Hugging Face 🤗

Species content of dataset


Dataset viewer powered by Hugging Face

Name :
CGM-MLP_natcomm2023_screening_amorphous_carbon_test
Extended ID :
CGM-MLP_natcomm2023_screening_amorphous_carbon_test__Zhang-Yi-Lai-Peng-Li__DS_wt0m3lxcdy52_0
ColabFit ID :
DS_wt0m3lxcdy52_0
Files :
colabfitspec.json
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
DOI :
10.60732/3e23c305 https://commons.datacite.org/doi.org/10.60732/3e23c305 https://doi.datacite.org/dois/10.60732%2F3e23c305 https://doi.org/10.60732/3e23c305 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening amorphous carbon test." ColabFit, 2024. https://doi.org/10.60732/3e23c305.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
494
Num. Atoms :
32,279
Downloads :
18
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (100.0%)
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.