materials-toolkits/oqmd
OQMD Structures and energies of the Open Quantum Materials Database, preprocessed for machine learning. File Structures Atoms Content all.hdf5 1,407,269 14,266,404 one structure per entry of OQMD v1.8 unique.hdf5 1,259,553 13,089,068 same, without the entries marked as duplicates in OQMD all_index.parquet, unique_index.parquet OQMD entry_id, calculation_id and structure_id of each row of the file above oqmd.tar.gz, dump.py 1,021,320 7,117,087 older export… See the full description on the dataset page: https://huggingface.co/datasets/materials-toolkits/oqmd.
| Author / organization | materials-toolkits |
|---|---|
| License (as declared) | cc-by-4.0 |
| Downloads | 206 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 9 November 2023 |
| Last updated at source | 6 October 2026 |
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