liuganghuggingface/moldata-spice_2_0_1
SPICE 2.0.1 SPICE 2.0.1 provides atomistic configurations of drug-like molecules, peptides, ion pairs, and solvated systems, with quantum-calculated energies and gradients at ωB97M-D3BJ/def2-TZVPPD. The original HDF5 representation preserves atom ordering and geometry-linked labels. Part of the Molecular Datasets collection. Get started Original files are available in their native formats. Where the data comes from Original data:… See the full description on the dataset page: https://huggingface.co/datasets/liuganghuggingface/moldata-spice_2_0_1.
| Author / organization | liuganghuggingface |
|---|---|
| License (as declared) | cc0-1.0 |
| Downloads | 1.5K (as reported by Hugging Face) |
| Likes | 0 |
| Created | 27 October 2026 |
| Last updated at source | 30 October 2026 |
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Recent changes
- 30 Oct 2026 Description: SPICE 2.0.1 37.5GB HDF5 of druglike molecules, peptides, ion pairs and solvated systems at omegaB97M-D3BJ/def2-TZVPPD. Processed copy of spice_2_0_1 from the molecular datasets collection. Structures are canonicalized and validated; labels → SPICE 2.0.1 SPICE 2.0.1 provides atomistic configurations of drug-like molecules, peptides, ion pairs, and solvated systems, with quantum-calculated energies and gradients at ωB97M-D3BJ/def2-TZVPPD. The original HDF5 representation preserve
- 30 Oct 2026 Topics removed task_categories:tabular-regression
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