colabfit/CGM-MLP_natcomm2023_screening_graphite_train
Cite this dataset Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening graphite train. ColabFit, 2024. https://doi.org/10.60732/85590078 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_jasbxoigo7r4_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/CGM-MLP_natcomm2023_screening_graphite_train.
<details><summary>Cite this dataset </summary>Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. CGM-MLP natcomm2023 screening graphite train. ColabFit, 2024. https://doi.org/10.60732/85590078</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/DSjasbxoigo7r40
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 graphite train
Description
40 graphite structures with different lattice constants ranging from 2.0 to 3.2 Å, with a 0.03 Å increment. 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
41
Number of atoms
1968
Elements included
C
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>