AIMNet2

Fast neural network interatomic potential — energy, forces, partial charges, geometry optimization, vibrational frequencies. Five model families: general (wb97m-d3 / 2025), open-shell (nse), Pd-containing (pd), and reaction-modeling (rxn).

Models on HF • Paper • GitHub • pip install "aimnet[hf]"

Model

General-purpose, range-separated hybrid + D3 dispersion. 14 elements.

Molecule

Format

SMILES XYZ PDB

Charge

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Forces

Hessian & Frequencies

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Molecule	Format	Model	Charge	Spin (2S+1)	Forces	Hessian & Frequencies