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peastman merged 2 commits into from
Aug 29, 2026
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Added UMA example #166

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Added UMA example
peastman Aug 28, 2026
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Update doc/userguide.md
peastman Aug 28, 2026
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9 changes: 7 additions & 2 deletions doc/userguide.md
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Expand Up @@ -309,14 +309,19 @@ When using Orb models, the following extra keyword arguments to `createSystem()`

OpenMM-ML can use an arbitrary [ASE](https://ase-lib.org/) Calculator to perform calculations. This allows it to use
any model or code for which a Calculator is available, including a wide variety of MLIPs and quantum chemistry programs.
Simply pass the [Calculator](https://ase-lib.org/ase/calculators/calculators.html) to `createSystem()`:
Simply pass the [Calculator](https://docs.ase-lib.org/ase/calculators/calculators.html) to `createSystem()`. For example,
the following uses [fairchem](https://github.com/facebookresearch/fairchem) to simulate a system with the UMA-s-1.2.1
model.

```python
from fairchem.core import pretrained_mlip, FAIRChemCalculator
predictor = pretrained_mlip.get_predict_unit("uma-s-1p2p1", device="cuda")
calculator = FAIRChemCalculator(predictor, task_name="omol")
potential = MLPotential('ase')
system = potential.createSystem(topology, calculator=calculator)
```

An ASE [Atoms](https://ase-lib.org/ase/atoms.html) object is created automatically based on the OpenMM Topology. You
An ASE [Atoms](https://docs.ase-lib.org/ase/atoms.html) object is created automatically based on the OpenMM Topology. You
can optionally provide values to add to its `info` dict. Some Calculators use this as a mechanism to specify parameters
like total charge and spin multiplicity:

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