---
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](https://huggingface.co/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):

```bash
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:

```bash
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](https://data.dtu.dk/articles/dataset/QM9_Charge_Densities_and_Energies_Calculated_with_VASP/16794500)
  with the [SCDP](https://github.com/kyonofx/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.