Curated quantum-chemical datasets for machine learning and computational chemistry research.
Maintained by the Laboratory of Computational Molecular Design at EPFL.
Quickstart
# /// script# requires-python = ">=3.10"# dependencies = ["lcmd-db"]# ///from lcmd_db import load_datasetdata = load_dataset("oscar_nhc")molecules = data.as_dataset("molecules")mol = molecules[0]print(mol.properties["smiles"])print(mol.properties["energy"])print(mol.properties["cation_energy"])# Run with: uv run quick_start.py