From 6b9b8f6f9fdd6fc5dbe09357cace2a5ed7ac430c Mon Sep 17 00:00:00 2001 From: peastman Date: Thu, 27 Aug 2026 17:03:44 -0700 Subject: [PATCH 1/2] Added UMA example --- doc/userguide.md | 9 +++++++-- 1 file changed, 7 insertions(+), 2 deletions(-) diff --git a/doc/userguide.md b/doc/userguide.md index 39dfe24..f3e73a3 100644 --- a/doc/userguide.md +++ b/doc/userguide.md @@ -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: From 69dc286bbe0a63cd2feb20e92a73d927ee591785 Mon Sep 17 00:00:00 2001 From: Peter Eastman Date: Fri, 28 Aug 2026 14:48:10 -0700 Subject: [PATCH 2/2] Update doc/userguide.md Co-authored-by: Evan Pretti --- doc/userguide.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/doc/userguide.md b/doc/userguide.md index f3e73a3..c4ed9d3 100644 --- a/doc/userguide.md +++ b/doc/userguide.md @@ -310,7 +310,7 @@ 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://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. +the following uses [fairchem](https://github.com/facebookresearch/fairchem) to simulate a system with the UMA-s-1.2.1 model. ```python