Datasets:

colabfit
/

carbon_X

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: 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 datasets by author, description, element content and more.

https://materials.colabfit.org

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. Carbon_X 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 'original_id'.

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).

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