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THEMol: Torsion, Hessian, Energy of Molecules

Verified by Mdexa · Checked against the source text under public rules.How we check

Commercial use
No
Derivatives
UnclearUnstated
Redistribution
UnclearUnstated
File on Mdexa
NoLink only

restrictions are read broadly: CC-BY-NC-4.0

RestrictedLink onlyCC-BY-NC-4.0Save

Badge

Mdexa verified · Restricted · 2026-11Mdexa verifiedRestricted · 2026-11

[![Mdexa verified · Restricted · 2026-11](https://mcp.mdexa.com/v1/badge/datasets/themol.svg)](https://mdexa.com/datasets/themol/)

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Cite this pageMdexa, THEMol: Torsion, Hessian, Energy of Molecules, https://mdexa.com/datasets/themol/, verified 2026-11-14.

Key facts

Domain
Pharmacy and drugs Modern medicine
Content
Databases · OtherCollection of DFT quantum mechanical properties for organic molecules with five subsets: Hessian, structural relaxation, torsion scans, constrained torsion relaxation and MBIS atomic properties.
Size
—As stated: 1B<n<10B
Language / modality
English / Text · Tabular
Publisher
ByteDance-Seed
Year
2026
Expert review
—
Verification
Verified: license text seen

Commercial use of THEMol: Torsion, Hessian, Energy of Molecules

Commercial use: No. License status: Restricted.

Conditions
Attribution

Quoted statements and their sources are in THEMol: Torsion, Hessian, Energy of Molecules license evidence.

Verdicts record what sources state and are not legal advice.

Tags

Data format
CSV

Quoted from the source**Data format** CSV index files plus HDF5 data files.Snapshot s01

Official split
Train and test splits

Author-statedInferredHuman-confirmed

THEMol: Torsion, Hessian, Energy of Molecules license evidence 2

  1. Hugging Face card metadataPage opened
    CC-BY-NC-4.0
    Third-party text · Hugging Face card metadatalicense: cc-by-nc-4.0

    Statement found in snapshot s01 (readme)

    huggingface.co2026-11-12 · s01
  2. READMEPage opened
    CC-BY-NC-4.0
    Third-party text · READMECreative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)

    Statement found in snapshot s01 (readme)

    huggingface.co2026-11-12 · s01

Source and lineage

No upstream or downstream datasets recorded.

Known issues with THEMol: Torsion, Hessian, Energy of Molecules

—

Preflight

Not run Runs only on ingested data; says nothing about quality.

Downloading THEMol: Torsion, Hessian, Energy of Molecules and API access

No file on Mdexa (see the verdict). Get it from the source and confirm the terms there:

The terms are restricted; no download command is given. See the verdict.

Citing THEMol: Torsion, Hessian, Energy of Molecules

Mdexa, THEMol: Torsion, Hessian, Energy of Molecules, https://mdexa.com/datasets/themol/, verified 2026-11-14.
More citation details

The source gives no citation text; the line above cites this card.

Machine-readable

themol.jsonthemol.mdcatalog.json

Change log 13
2026-11-14Re-adjudicated under the current rules; all machine checks still pass.
2026-11-14Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Re-adjudicated under the current rules; all machine checks still pass.
2026-11-13Added via the automated pipeline and passed all checks (gates, verbatim quotes, rule engine, two independent extractions).

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