--- 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 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 and more. https://materials.colabfit.org
# 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 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 41 ### Number of atoms 1968 ### Elements included C ### 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)