ASE

Status: supported (in-tree calculator).

AIMNet2 ships an ASE Calculator implementation (AIMNet2ASE) that plugs directly into the standard ASE workflows: single-point energies, geometry optimization, vibrational analysis, MD, and NEB.

Install

pip install "aimnet[ase]"

Quick start

from ase.build import molecule
from aimnet.calculators import AIMNet2ASE

atoms = molecule("H2O")
atoms.calc = AIMNet2ASE("aimnet2")           # registry alias
energy = atoms.get_potential_energy()        # eV
forces = atoms.get_forces()                  # eV/A

Charge and multiplicity

AIMNet2ASE accepts charge= and mult= constructor arguments and also reads atoms.info["charge"] and atoms.info["mult"] (falling back to atoms.info["spin"]) on each call. atoms.info takes precedence over the constructor value.

atoms.calc = AIMNet2ASE("aimnet2", charge=-1)

Periodic systems

The calculator handles PBC automatically when atoms.pbc is set and the cell is non-zero. Use atoms.get_stress() to obtain the stress tensor for periodic systems.

See:

• Single point
• Geometry optimization
• Molecular dynamics
• Periodic systems
• Calculator API reference

Implemented properties

energy, forces, free_energy, charges, stress, dipole_moment, plus spin_charges for NSE models.

Model coverage

All AIMNet2 model families are accessible via AIMNet2ASE("<name>"): wb97m-d3, b97-3c, NSE (open-shell), rxn (reactive PES, no net charge), Pd. Pick the right family for the system -- see Models / Selection Guide.