Table · dataset · 2026
THEMol
Listed in Hugging Face Datasets
THEMol: Torsion, Hessian, Energy of Molecules Dataset
Description
Summary
THEMol is an open-source collection of quantum mechanical properties tailored for organic molecules. It provides large-scale density functional theory (DFT) data for exploring intramolecular potential energy surfaces, including optimized geometries, structural relaxation trajectories, torsion scans, constrained torsion relaxation trajectories, Hessian matrices, and MBIS-derived atomic properties. The dataset… See the full description on the dataset page: huggingface.co/datasets/ByteDance-Seed/THEMol.
Links
Where it is published
- Hugging Face dataset page huggingface.co/datasets/ByteDance-Seed/THEMol ↗
landing page · from Hugging Face
Documentation and papers
- arXiv:2605.14973 arxiv.org/abs/2605.14973 ↗
publication · from Hugging Face
Catalogue records · 1
- Hub API huggingface.co/api/datasets/ByteDance-Seed/THEMol ↗
metadata API · from Hugging Face
Topics
- From keywords
- Chemistry · Computer Science & AI · Density functional theory · Medicine & Health
- Inferred from text
- Organic chemistry 68%
Provenance · 1 source records, 14 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Hugging Face Datasets | ByteDance-Seed/THEMol | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · Hugging Face | connector:huggingface@1.0.0 | /gated |
| concepts[field].anzsrc:group:3405 | enrichment · Hugging Face | taxonomy-embedding@1.1.0 | title+keywords+description (68%) |
| concepts[field].local:field:chemistry | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['chemistry'] |
| concepts[field].local:field:computer-science-ai | mapping · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[field].local:field:medicine-health | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['medicine'] |
| concepts[method].local:method:dft | mapping · Hugging Face | vocabulary-mapper@1.0.0 | keywords['density-functional-theory'] |
| concepts[modality].hf_modality:tabular | source · Hugging Face | connector:huggingface@1.0.0 | |
| concepts[modality].hf_modality:text | source · Hugging Face | connector:huggingface@1.0.0 | |
| created_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| description | source · Hugging Face | connector:huggingface@1.0.0 | /description |
| license | source · Hugging Face | connector:huggingface@1.0.0 | /tags[license:*] |
| publication_date | source · Hugging Face | connector:huggingface@1.0.0 | |
| title | source · Hugging Face | connector:huggingface@1.0.0 | /id |
| updated_date | source · Hugging Face | connector:huggingface@1.0.0 |