| pretty_name: FORGE-269k (FORce and EnerGy nanoclusters) | |
| license: cc-by-4.0 | |
| tags: | |
| - materials-science | |
| - nanoclusters | |
| - dft | |
| - vasp | |
| - ase | |
| task_categories: | |
| - other | |
| size_categories: | |
| - 100K<n<1M | |
| language: | |
| - en | |
| # FORGE-269k — Unary and Binary Nanoclusters (DFT Energies & Forces, ASE DB) | |
| Repo: `smanna789/FORGE-269k` | |
| ## Files | |
| - `clusters.db` — ASE database | |
| - `index.csv` — optional index (if present) | |
| - `logs/process.log`, `logs/bad_cases.csv` — optional diagnostics (if present) | |
| ## Quickstart | |
| ```python | |
| from huggingface_hub import hf_hub_download | |
| from ase.db import connect | |
| repo = "smanna789/FORGE-269k" | |
| db_path = hf_hub_download(repo, "clusters.db", repo_type="dataset") | |
| with connect(db_path) as db: | |
| print('rows:', db.count()) | |
| r = db.get(id=1) | |
| print(r.formula, r.natoms, r.get("energy")) | |
| ``` | |