Datasets:

colabfit
/

CGM-MLP_natcomm2023_screening_carbon-cluster_Cu_test

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 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

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https://materials.colabfit.org/id/DS_gkumjkncy8ft_0

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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 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

193

Number of atoms

38004

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).

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