Name: CGM-MLP natcomm2023 screening carbon-cluster@Cu test
License: MIT

Dataset

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test

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Species content of dataset

Name :

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test

Authors :

Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li

Description :

192 structures were uniformly selected from the AIMD 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.

DOI :

https://doi.org/10.60732/eb6e9ead https://commons.datacite.org/doi.org/10.60732/eb6e9ead

Cite As :

Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 screening carbon-cluster@Cu test." ColabFit, 2024. https://doi.org/10.60732/eb6e9ead.

ColabFit ID :

DS_gkumjkncy8ft_0

Extended ID :

CGM-MLP_natcomm2023_screening_carbon-cluster@Cu_test__Zhang-Yi-Lai-Peng-Li__DS_gkumjkncy8ft_0

Date Added :

2024-01-12

License :

MIT

Downloads :

Num. Configurations :

193

Num. Atoms :

38,004

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (2.24%) Cu (97.76%)

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

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