Dataset

Carbon-24_Unique_with_Enantiomorphs

Species content of dataset

Name :

Carbon-24_Unique_with_Enantiomorphs

Extended ID :

Carbon-24_Unique_with_Enantiomorphs__Martirossyan-Egg-Hoellmer-Karypis-Transtrum-Roitberg-Liu-Hennig-Tadmor-Martiniani__DS_ll0wuxuhe5g9_0

ColabFit ID :

DS_ll0wuxuhe5g9_0

Files :

colabfitspec.json

Description :

This dataset is a companion dataset to Carbon-24 Unique, containing enantiomorph pairs discovered within the Carbon-24 dataset. Carbon-24_Unique_with_Enantiomorphs has been cultivated from Carbon-24 (Pickard 2020, doi: 10.24435/materialscloud:2020.0026/v1). Contains 4,330 entries of unique carbon structures, where enantiomorphs are treated as distinct. The metadata column indicates the index of the respective enantiomorph pair, if any, as well as the original id from Carbon-24.

Authors :

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

DOI :

None https://commons.datacite.org/doi.org/None https://doi.datacite.org/dois/None https://doi.org/None Cite as: 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-24 Unique with Enantiomorphs." ColabFit, 2025. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

4,330

Num. Atoms :

48,260

Downloads :

Calculated Property Types :

No ColabFit properties included

Elements :

C (100.0%)

Methods :

DFT-PBE

Software :

CASTEP

Publication Link :

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