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OMC25 – Dataset by Pq234 | AlphaNeural AI

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Pq234/
OMC25

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Pq234 license: cc-by-4.0 tags:

chemistry pretty_name: Open Molecular Crystals 2025 (OMC25) dataset size_categories: 10M<n<100M Pq234

Open Molecular Crystals 2025 (OMC25) Dataset

Dataset

####LICENSE: The OMC25 dataset is provided under a CC-BY-4.0 license OMC25 represents the largest high quality molecular crystal DFT dataset. OMC25 was generated at the PBE-D3 level of theory as implemented in Vienna Ab initio Simulation Package (VASP). OMC25 includes structures… See the full description on the dataset page: https://huggingface.co/datasets/Pq234/OMC25.