Datasetpublic

colabfit/CGM-MLP_natcomm2023_Ti-C_deposition

Cite this dataset Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Ti-C deposition. ColabFit, 2024. https://doi.org/10.60732/4e8857ac 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_8frq3jczb0dt_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/CGM-MLP_natcomm2023_Ti-C_deposition.

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Dataset Card

<details><summary>Cite this dataset </summary>Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 Ti-C deposition. ColabFit, 2024. https://doi.org/10.60732/4e8857ac</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/DS8frq3jczb0dt0

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 Ti-C deposition

Description

Training simulations from CGM-MLPnatcomm2023 of carbon deposition on a Ti 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

1309

Number of atoms

259636

Elements included

C, Ti

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. If cs/ 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>