SMIRNOFF Energy Evaluations

Differentiably evaluate energies of molecules using SMIRNOFF force fields

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The smee framework aims to offer a simple API for differentiably evaluating the energy of SMIRNOFF force fields applied to molecules using pytorch.

The package currently supports evaluating the energy of force fields that contain:

• Bonds, Angles, ProperTorsions and ImproperTorsions
• vdW, Electrostatics, ToolkitAM1BCC, LibraryCharges
• VirtualSites

parameter handlers in addition to limited support for registering custom handlers.

It further supports a number of functional forms included in smirnoff-plugins, namely:

• DoubleExponential

Installation

This package can be installed using pixi:

pixi add smee

or using conda / mamba:

mamba install -c conda-forge smee

The example notebooks further require you install jupyter, nglview, and smirnoff-plugins:

pixi add jupyter nglview "smirnoff-plugins >=0.0.4"

or with conda/mamba:

mamba install -c conda-forge jupyter nglview "smirnoff-plugins >=0.0.4"

Getting Started

To get started, see the examples.

Copyright

Copyright (c) 2023, Simon Boothroyd