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moldata-simpoly_polydata

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Tags:
chemistry
molecules
polymers
simulation
2025
dft
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poly_id
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SimPoly PolyData: PolyPack and PolyDiss

Microsoft Research native LMDB quantum-chemical polymer datasets, plus compact Parquet metadata tables. PolyPack covers packed polymers; PolyDiss covers dissociation configurations.

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/README.md (0 MB) Original source file in its native format.
source files files/poly_diss.lmdb (225 MB) Original source file in its native format.
source files files/poly_diss.parquet (0 MB) Original source file in its native format.
source files files/poly_pack.lmdb (1,906 MB) Original source file in its native format.
source files files/poly_pack.parquet (1 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-simpoly_polydata", "files/poly_diss.lmdb", repo_type="dataset")

Data quality

  • computed: Labels are computed (for example DFT or molecular dynamics).
  • many sources: Compiled from several labs or papers, whose protocols differ.

Dataset notes

  • Geometries, energies and forces are in the original LMDB files; the tables here hold only metadata.
  • Training/evaluation partition is defined by source metadata and original code.
  • OPoly26 is a separate release with its own chemistry and DFT settings.

License

MIT (official model/data repository)

Citation

Cite the original study and data source:
Downloads last month
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Number of rows:
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Total file size:
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Paper for liuganghuggingface/moldata-simpoly_polydata