File size: 2,899 Bytes
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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/divelab/AIRS/tree/main/OpenDFT/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.
## Citation
TODO: citation.
|