Datasets:

vinven7
/

materials-crystal-system-classification

license: cc-by-4.0
task_categories:
  - tabular-classification
tags:
  - materials-science
  - chemistry
  - crystallography
size_categories:
  - 10K<n<100K

Materials Science Crystal System Classification Dataset

Dataset for classifying crystal system (7 classes) from chemical formula.

Citation

@article{venugopal2026probing,
  title={Probing Materials Intelligence in LLMs: From Latent Embeddings to Reliable Predictions},
  author={Venugopal, Vineeth and Mahjoubi, Soroush and Olivetti, Elsa},
  journal={arXiv preprint arXiv:2603.01834},
  year={2026}
}