colabfit/CGM-MLP_natcomm2023_Cu-C-O
Cite this dataset Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cu-C-O. ColabFit, 2024. https://doi.org/10.60732/215303a5 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_xho213jy5pf9_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/CGM-MLP_natcomm2023_Cu-C-O.
<details><summary>Cite this dataset </summary>Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Cu-C-O. ColabFit, 2024. https://doi.org/10.60732/215303a5</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSxho213jy5pf90
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org <br><hr>
Dataset Name
CGM-MLP natcomm2023 Cu-C-O
Description
Training simulations from CGM-MLPnatcomm2023 of carbon on an oxygen-contaminated Cu 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 CarbonGAP_20 dataset and additional configurations of carbon clusters on a Cu, Cr and Ti surfaces.
Dataset authors
Di Zhang, Peiyun Yi, Xinmin Lai, Linfa Peng, Hao Li
Publication
https://doi.org/10.1038/s41467-023-44525-z
Original data link
https://github.com/sjtudizhang/CGM-MLP
License
MIT
Number of unique molecular configurations
1717
Number of atoms
387151
Elements included
C, Cu, O
Properties included
energy, atomic forces, cauchy stress <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>