README.md

metadata

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

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"))