Dataset Card for Carbon-24

Dataset Summary

Carbon-24 contains 10k carbon materials, which share the same composition, but have different structures. There is 1 element and the materials have 6 - 24 atoms in the unit cells.

Carbon-24 includes various carbon structures obtained via ab initio random structure searching (AIRSS) (Pickard & Needs, 2006; 2011) performed at 10 GPa.

The original dataset includes 101529 carbon structures, and we selected the 10% of the carbon structure with the lowest energy per atom to create Carbon-24. All 10153 structures are at local energy minimum after DFT relaxation. The most stable structure is diamond at 10 GPa. All remaining structures are thermodynamically unstable but may be kinetically stable.

Supported Tasks and Leaderboards

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Languages

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Dataset Structure

Data Instances

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Data Fields

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Data Splits

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Dataset Creation

Curation Rationale

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Source Data

Initial Data Collection and Normalization

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Who are the source language producers?

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Annotations

Annotation process

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Personal and Sensitive Information

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Considerations for Using the Data

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Other Known Limitations

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Additional Information

Dataset Curators

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Licensing Information

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Citation Information

Please consider citing the following papers:

@article{xie2021crystal,
  title={Crystal Diffusion Variational Autoencoder for Periodic Material Generation},
  author={Tian Xie and Xiang Fu and Octavian-Eugen Ganea and Regina Barzilay and Tommi Jaakkola},
  year={2021},
  eprint={2110.06197},
  archivePrefix={arXiv},
  primaryClass={cs.LG}
}

and

@misc{carbon2020data,
  doi = {10.24435/MATERIALSCLOUD:2020.0026/V1},
  url = {https://archive.materialscloud.org/record/2020.0026/v1},
  author = {Pickard,  Chris J.},
  keywords = {DFT,  ab initio random structure searching,  carbon},
  language = {en},
  title = {AIRSS data for carbon at 10GPa and the C+N+H+O system at 1GPa},
  publisher = {Materials Cloud},
  year = {2020},
  copyright = {info:eu-repo/semantics/openAccess}
}

Contributions

Thanks to @albertvillanova for adding this dataset.