Datasetpublic

colabfit/carbon_X

Cite this dataset Martirossyan, M. M., Egg, T., Hoellmer, P., Karypis, G., Transtrum, M., Roitberg, A., Liu, M., Hennig, R. G., Tadmor, E. B., and Martiniani, S. Carbon X. ColabFit, 2025. https://doi.org/None 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_m0z5hh54l9sq_0 Visit the ColabFit Exchange to search additional… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/carbon_X.

sourceHugging Facecc-by-4.0updated 11mo agoView on Hugging Face

0likes156downloads

Dataset Card

<details><summary>Cite this dataset </summary>Martirossyan, M. M., Egg, T., Hoellmer, P., Karypis, G., Transtrum, M., Roitberg, A., Liu, M., Hennig, R. G., Tadmor, E. B., and Martiniani, S. Carbon X. ColabFit, 2025. https://doi.org/None</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/DSm0z5hh54l9sq0

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

https://materials.colabfit.org <br><hr>

Dataset Name

Carbon X

Description

This dataset is a companion dataset to Carbon-24 Unique. Carbon X contains 480 carbon structures of duplicates which have the same cell shape and same number of atoms per unit cell (N=6), with different translations (X) of the fractional coordinates. CarbonX has been cultivated from Carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1). Material IDs from the original dataset are included in the metadata as 'originalid'.

Dataset authors

Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer, George Karypis, Mark Transtrum, Adrian Roitberg, Mingjie Liu, Richard G. Hennig, Ellad B. Tadmor, Stefano Martiniani

Publication

https://doi.org/10.48550/arXiv.2509.12178

License

CC-BY-4.0

Number of unique molecular configurations

480

Number of atoms

2880

Elements included

Properties included

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>