/smee

Differentiably evaluate energies using SMIRNOFF force fields

Primary LanguagePythonMIT LicenseMIT

SMIRNOFF Energy Evaluations

Differentiably evaluate energies of molecules using SMIRNOFF force fields

ci coverage license

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 conda (or mamba, a faster version of conda):

mamba install -c conda-forge smee

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

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