From 1a1e9dc1e4fbbc8e6f4ed31d577a0595972cd56a Mon Sep 17 00:00:00 2001 From: Lester Hedges Date: Thu, 10 Oct 2024 15:19:29 +0100 Subject: [PATCH] Add section on emle.models module. --- README.md | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/README.md b/README.md index 78755af..2d009af 100644 --- a/README.md +++ b/README.md @@ -375,6 +375,14 @@ there is no need to specify the `lambda_interpolate` keyword when creating an `EMLECalculator` instance. Instead, interpolation can be enabled when creating a `Sire` dynamics object via the same keyword. (See the [tutorial](https://github.com/OpenBioSim/sire/tree/devel/doc/source/tutorial/part08/02_emle.rst) for details.) +## Torch models + +The `emle.models` module provides a number of `torch` models. The base `EMLE` model +can be used to compute the EMLE energy in isolation. The combined `ANI2xEMLE` +and `MACEEMLE` models allow the computation of in vacuo and embedding energies +in one go, using the [ANI2x](https://github.com/aiqm/torchani) and [MACE](https://github.com/ACEsuit/mace) models respectively. Creating additional models is straightforward. For details of how to use the `torch` models, +see the tutorial documentation [here](https://github.com/OpenBioSim/sire/blob/feature_emle/doc/source/tutorial/part08/02_emle.rst#creating-an-emle-torch-module). + ## Issues The [DeePMD-kit](https://docs.deepmodeling.com/projects/deepmd/en/master/index.html) conda package pulls in a version of MPI which may cause