Datasetpublic

colabfit/alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019

Cite this dataset Huang, J., Csányi, G., Zhao, J., Cheng, J., and Deringer, V. L. alkali-metal intercalation in disordered carbon anode materials JMCA2019. ColabFit, 2024. https://doi.org/10.60732/441f40b7 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_mnt5vb22pdze_0 Visit the ColabFit Exchange to search additional… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019.

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Dataset Card

<details><summary>Cite this dataset </summary>Huang, J., Csányi, G., Zhao, J., Cheng, J., and Deringer, V. L. alkali-metal intercalation in disordered carbon anode materials JMCA2019. ColabFit, 2024. https://doi.org/10.60732/441f40b7</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/DSmnt5vb22pdze0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

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Dataset Name

alkali-metal intercalation in disordered carbon anode materials JMCA2019

Description

A dataset created as part of a combination DFT-ML approach to study three alkali metals (K, Li, Na) in model carbon systems at a range of densities and degrees of disorder. The purpose of the study was to investigate the properties of alkali metals in hard (non-graphitising) and nanoporous carbons as potential anode materials for battery technology.

Dataset authors

Jian-Xing Huang, Gábor Csányi, Jin-Bao Zhao, Jun Cheng, Volker L. Deringer

Publication

https://doi.org/10.1039/C9TA05453G

Original data link

https://doi.org/10.17863/CAM.42087

License

CC-BY-4.0

Number of unique molecular configurations

1365

Number of atoms

298050

Elements included

C, K, Li, Na

Properties included

energy <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. 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). <br>