Name: CGM-MLP natcomm2023 Cr-C deposition
License: MIT

Dataset

CGM-MLP_natcomm2023_Cr-C_deposition

Download Original Data Files 6.1 MB

Download Dataset Parquet Files 8.6 MB

Download Dataset XYZ Files 8.6 MB

Find on Hugging Face 🤗

View the CGM-MLP family of datasets

Species content of dataset

Name :

CGM-MLP_natcomm2023_Cr-C_deposition

Authors :

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

Description :

Training simulations from CGM-MLP_natcomm2023 of carbon deposition on a Cr surface. This dataset was one of the datasets used in training during the process of producing an active learning dataset for the purposes of exploring substrate-catalyzed deposition on metal surfaces such as Cu(111), Cr(110), Ti(001), and oxygen-contaminated Cu(111) 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, Cr and Ti surfaces.

DOI :

https://doi.org/10.60732/e25bae2e https://commons.datacite.org/doi.org/10.60732/e25bae2e

Cite As :

Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. "CGM-MLP natcomm2023 Cr-C deposition." ColabFit, 2024. https://doi.org/10.60732/e25bae2e.

ColabFit ID :

DS_392q5d027yja_0

Extended ID :

CGM-MLP_natcomm2023_Cr-C_deposition__Zhang-Yi-Lai-Peng-Li__DS_392q5d027yja_0

Date Added :

2024-01-12

License :

MIT

Downloads :

Num. Configurations :

1,192

Num. Atoms :

298,114

Calculated Property Types :

atomic_forces cauchy_stress energy

Elements :

C (23.48%) Cr (76.52%)

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 :

Configuration Sets by ID :

Dataset viewer powered by Hugging Face

Report an issue with this dataset

Related Datasets

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.