colabfit/CGM-MLP_natcomm2023_screening_carbon-cluster_Cu_test
Cite this dataset 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 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_gkumjkncy8ft_0 Visit the ColabFit Exchange to search additional datasets by author, description, element… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/CGM-MLP_natcomm2023_screening_carbon-cluster_Cu_test.
<details><summary>Cite this dataset </summary>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</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/DSgkumjkncy8ft0
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 screening carbon-cluster@Cu test
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 CarbonGAP20 dataset and additional configurations of carbon clusters on a Cu(111) surface.
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
193
Number of atoms
38004
Elements included
C, Cu
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>