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
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/10.60732/85590078This dataset has been curated and formatted for the ColabFit Exchange
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https://materials.colabfit.org/id/DS_jasbxoigo7r4_0
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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. 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).