Dataset

Carbon_NXL


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Species content of dataset


Name :
Carbon_NXL
Authors :
Maya M. Martirossyan, Thomas Egg, Philipp Hoellmer, George Karypis, Mark Transtrum, Adrian Roitberg, Mingjie Liu, Richard G. Hennig, Ellad B. Tadmor, Stefano Martiniani
Description :
This dataset is a companion dataset to Carbon-24 Unique. Carbon NXL is intended for use in training of minimal “overfitting” testing cases. Contains 353 carbon structures of duplicates which have different numbers of atoms per unit cell (N=6—16), different cell shapes L, and different translations X of the fractional coordinates. Carbon_NXL 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'. Please cite Martirossyan et al. (https://arxiv.org/abs/2509.12178) if your work utilizes this dataset.
DOI :
https://doi.org/None https://commons.datacite.org/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 NXL." ColabFit, 2025. https://doi.org/None.
ColabFit ID :
DS_4n459iomhnor_0
Extended ID :
Carbon_NXL__Martirossyan-Egg-Hoellmer-Karypis-Transtrum-Roitberg-Liu-Hennig-Tadmor-Martiniani__DS_4n459iomhnor_0
Date Added :
2025-10-21
License :
CC-BY-4.0
Downloads :
51
Num. Configurations :
353
Num. Atoms :
2,540
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
Other Links :
https://archive.materialscloud.org/records/ajs8r-a2755 https://github.com/txie-93/cdvae
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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