Name: CGM-MLP natcomm2023 screening amorphous carbon train
License: MIT

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__Zhang-Yi-Lai-Peng-Li__DS_taxwl7jo4f8a_0

ColabFit ID :

DS_taxwl7jo4f8a_0

Files :

colabfitspec.json

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

DOI :

10.60732/f340d1d9 https://commons.datacite.org/doi.org/10.60732/f340d1d9 https://doi.datacite.org/dois/10.60732%2Ff340d1d9 https://doi.org/10.60732/f340d1d9 Cite as: Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening amorphous carbon train." ColabFit, 2024. https://doi.org/10.60732/f340d1d9.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

2,558

Num. Atoms :

168,066

Downloads :

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 :

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