dataset dict | links dict | modalities list | quality dict | tables list |
|---|---|---|---|---|
{
"id": "qm9_structures",
"title": "QM9 3D structures",
"description": "3D molecular structures for the QM9 collection, with source identifiers for matching geometries to the QM9 property table.",
"domain": "small_molecules",
"category": "quantum_chemistry",
"application": "quantum_chemistry/electronic_stru... | {
"studies": [],
"original_data": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/qm9.tar.gz",
"redistributor": null,
"built_on": null,
"source_files": [
{
"name": "qm9.tar.gz",
"url": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/qm9.tar.gz"
}
]
} | [
{
"kind": "file",
"modality": "source files",
"path": "files/qm9.tar.gz",
"url": "https://deepchemdata.s3.us-west-1.amazonaws.com/datasets/qm9.tar.gz",
"description": "Original source file in its native format.",
"bytes": 53359625
}
] | {
"grade": "unmeasured",
"tags": [
{
"key": "origin",
"level": "info",
"label": "computed",
"detail": "Labels are computed (for example DFT or molecular dynamics)."
}
]
} | [] |
QM9 3D structures
3D molecular structures for the QM9 collection, with source identifiers for matching geometries to the QM9 property table.
Part of the Molecular Datasets collection.
Get started
Original files are available in their native formats.
Where the data comes from
Files and modalities
| Modality | Where | Content |
|---|---|---|
| source files | files/qm9.tar.gz (53 MB) |
Original source file in its native format. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-qm9_structures", "files/qm9.tar.gz", repo_type="dataset")
Data quality
- computed: Labels are computed (for example DFT or molecular dynamics).
Dataset notes
- This release includes DeepChem’s 2026 formal-charge parsing corrections. Molecule identifiers link records across files.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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