maomlab/Molecule3D
Molecule3D Molecule3D is a comprehensive dataset containing ground-state geometries derived from Density Functional Theory (DFT) calculations for approximately 4 million molecules. This is a mirror of the Official Github repo where the dataset was uploaded in 2021. Preprocseeing [Update on 2025.08.16 - version 1.1.1] We removed invalid SMILES strings which could not be parsed by RDKit. Random split train : removed 60 smiles strings from 2339788 strings test :… See the full description on the dataset page: https://huggingface.co/datasets/maomlab/Molecule3D.
| Author / organization | maomlab |
|---|---|
| License (as declared) | gpl-3.0 |
| Downloads | 453 (as reported by Hugging Face) |
| Likes | 0 |
| Created | 19 August 2024 |
| Last updated at source | 17 August 2025 |
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453 now (+121 since 2026-10-16). Counts as reported by the source, snapshotted daily by Silytics.
Recent changes
- 17 Oct 2026 Description: Molecule3D Molecule3D is a comprehensive dataset containing ground-state geometries derived from Density Functional Theory (DFT) calculations for approximately 4 million molecules. This is a mirror of the Official Github repo where the data → Molecule3D Molecule3D is a comprehensive dataset containing ground-state geometries derived from Density Functional Theory (DFT) calculations for approximately 4 million molecules. This is a mirror of the Official Github repo where the data
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