AIMNet2 Backend

AIMNet2 is a machine-learning-potential backend available in PyAR. It is useful when you want fast molecular energy and force evaluations without calling an external quantum-chemistry executable.

When to use AIMNet2

Use aimnet_2 when you want:

  • fast optimisation of molecular structures

  • a machine-learning-potential route for aggregation, solvation, or reaction exploration

  • AFIR/geomeTRIC reaction searches without relying on Turbomole coordinate updates

Example commands

Molecular cluster search:

pyar-cli -s water.xyz water.xyz --software aimnet_2 -ss 10 -N 16 -c 0 0 -m 1 1

Reaction search:

pyar-cli react A.xyz B.xyz -N 8 -gmin 100 -gmax 1000 --software aimnet_2

Practical notes

  • PyAR bundles AIMNet2 model assets for its AIMNet2 interfaces.

  • AIMNet2 is a third-party project from the Isayev Lab and is MIT licensed upstream. See THIRD_PARTY_LICENSES/AIMNet2-LICENSE and THIRD_PARTY_LICENSES/AIMNet2-PROVENANCE.md.

  • As with all ML potentials, use AIMNet2 aggressively for exploration but validate important structures and energetics with an appropriate higher-level method.

AFIR/geomeTRIC status

aimnet_2 is registered as an energy-gradient provider for the geomeTRIC-backed AFIR reaction route.