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https://github.com/simonboothroyd/smee
Differentiably evaluate energies using SMIRNOFF force fields
https://github.com/simonboothroyd/smee
Last synced: 12 days ago
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Differentiably evaluate energies using SMIRNOFF force fields
- Host: GitHub
- URL: https://github.com/simonboothroyd/smee
- Owner: SimonBoothroyd
- License: mit
- Created: 2021-05-10T15:22:22.000Z (over 3 years ago)
- Default Branch: main
- Last Pushed: 2024-10-30T01:27:51.000Z (15 days ago)
- Last Synced: 2024-10-30T03:57:37.499Z (15 days ago)
- Language: Python
- Homepage: https://simonboothroyd.github.io/smee/
- Size: 3.18 MB
- Stars: 15
- Watchers: 2
- Forks: 3
- Open Issues: 1
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
SMIRNOFF Energy Evaluations
Differentiably evaluate energies of molecules using SMIRNOFF force fields
---
The `smee` framework aims to offer a simple API for differentiably evaluating the energy of [SMIRNOFF](https://openforcefield.github.io/standards/standards/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`):
```shell
mamba install -c conda-forge smee
```
The example notebooks further require you install `jupyter`, `nglview`, and `smirnoff-plugins`:
```shell
mamba install -c conda-forge jupyter nglview "smirnoff-plugins >=0.0.4"
```
## Getting Started
To get started, see the [examples](examples).
## Copyright
Copyright (c) 2023, Simon Boothroyd