AGILab-KU/NeuDFT-project / graph_radius.json
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{
"per_atom_rcut": 12.0,
"pair_radius_angstrom": 24.0,
"why_both": "prepare_dataset --rcut is a PER-ATOM radius; ASE pairs on d_ij < r_i + r_j, so per_atom_rcut=12 gives a 24 A graph. Recording only one invites substituting it for the other.",
"measured_by": "scripts/dataset/measure_corpus_graph_radius.py",
"note": "measured from 6 truncated molecules in val_mds; the corpus records no rcut of its own",
"measured_interval": [
23.963871078988884,
24.129177968797446
]
}

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