--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: mit tags: - molecular dynamics - mlip - interatomic potential pretty_name: CGM-MLP natcomm2023 screening deposited-carbon@Cu test --- ###
Cite this dataset Zhang, D., Yi, P., Lai, X., Peng, L., and Li, H. _CGM-MLP natcomm2023 screening deposited-carbon@Cu test_. ColabFit, 2024. https://doi.org/10.60732/8ad1a886
#### 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_5r9dvov8nq7c_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name CGM-MLP natcomm2023 screening deposited-carbon@Cu test ### Description 468 structures uniformly selected from the MD/tfMC 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 Carbon_GAP_20 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 469 ### Number of atoms 156312 ### Elements included C, Cu ### Properties included energy, atomic forces, cauchy stress
# 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).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)