README.md

metadata

license: other
tags:
  - chemistry
  - electron-density
  - qm9
  - molecular-dynamics
size_categories:
  - 100K<n<1M

OrbFlow data

Preprocessed training and evaluation data for OrbFlow (equivariant flow matching for atomic-orbital coefficients and electron density).

• Code: https://github.com/TODO/OrbFlow
• Checkpoints: divelab/OrbFlow

Contents

The layout matches the DATAPATH folder expected by the OrbFlow scripts.

Path	Size	Description
datasplits.json	1 MB	QM9 train / validation / test split
lmdb/	1.4 TB	QM9 LMDB: geometries and density probes, 134 shards (+ metadata.json)
lmdb_gt_ridge/	12 GB	QM9 target orbital coefficients (β = 1.3, ridge 1e-6), one shard per lmdb/ shard
MD/scdp_lmdb/<mol>/	24 GB	MD LMDBs for benzene, ethane, ethanol, malonaldehyde, phenol, resorcinol (each with its own datasplits.json)
MD/scdp_lmdb_gt_ridge_beta1.3/<mol>/	0.6 GB	MD target orbital coefficients (β = 1.3, ridge 1e-6)
MD/flow_prior_ridge1e6_beta1.3/<mol>/	< 1 MB	Per-molecule flow-prior µ/σ used by the MD training recipe

Download

Everything (≈ 1.46 TB):

hf download divelab/OrbFlow-data --repo-type dataset --local-dir "$DATAPATH"

Only part of it, e.g. the MD data (≈ 25 GB) or the QM9 target coefficients:

hf download divelab/OrbFlow-data --repo-type dataset --local-dir "$DATAPATH" --include "MD/*"
hf download divelab/OrbFlow-data --repo-type dataset --local-dir "$DATAPATH" --include "lmdb_gt_ridge/*" --include datasplits.json

How the data was produced

• QM9 LMDB — built from the DTU QM9 VASP charge densities with the SCDP preprocessing (bond-midpoint virtual nodes, atom cutoff 6 Å): vision/preprocess_qm9_lmdb.slurm in the OrbFlow code. It can be rebuilt from the DTU tarballs instead of downloaded.
• Target coefficients — per-molecule ridge fit of the DFT density on the def2-QZVPPD-derived Gaussian basis (β = 1.3, ridge 1e-6, full probe grid, float64): vision/prepare_flow_gt_coeffs_ridge1e6_gpu.slurm (QM9) and vision/prepare_md_gt_coeffs_ridge1e6_beta13_gpu.slurm (MD).
• MD prior — mean / std of the train-split target coefficients: vision/compute_md_flow_prior_stats_beta13.slurm.
• MD densities — TODO: source and citation.

Alignment: lmdb_gt_ridge/ is matched to lmdb/ by shard file name and entry order, not by molecule ID. Use it with the lmdb/ from this repository, or with an LMDB rebuilt by the unmodified script from all 134 original DTU tarballs. A mismatched LMDB makes training stop with a clear error.

License and citation

TODO: license (must be compatible with the DTU QM9 dataset and the MD source data) and citation.