External Packages¶
AIMNet2 is consumed by several external simulation and analysis packages. This section is the entry point for users coming from one of those tools. Each package's per-page banner is the canonical status; the table here is a navigation aid only.
| Package | Status | Page |
|---|---|---|
| ASE | Supported | ASE |
| pysisyphus | Supported | pysisyphus |
| Sella | Supported (via AIMNet2ASE) |
Sella |
OpenMM (openmmml) |
Supported upstream | OpenMM |
AMBER (torchani-amber) |
Supported upstream | AMBER |
SCM AMS (MLPotential engine) |
Supported upstream | SCM AMS |
ORCA (!ExtOpt) |
Supported upstream | ORCA |
| GROMACS NNPot | Blocked on TorchScript export | GROMACS |
LAMMPS (pair_style mliap) |
Blocked on TorchScript export | LAMMPS |
The TorchScript-export blockers shared by GROMACS and LAMMPS are tracked in docs/superpowers/plans/2026-04-26-torchscript-export.md. AMBER also benefits from that work -- torchani-amber accepts a TorchScript .pt via the model_type keyword, so the same export pathway would let us ship a self-contained AIMNet2 jit asset.