https://github.com/simonboothroyd/descent-ff

Scripts for fitting force fields using descent
https://github.com/simonboothroyd/descent-ff

Last synced: 25 days ago
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Scripts for fitting force fields using descent

• Host: GitHub
• URL: https://github.com/simonboothroyd/descent-ff
• Owner: SimonBoothroyd
• License: mit
• Created: 2023-11-27T12:42:03.000Z (about 1 year ago)
• Default Branch: main
• Last Pushed: 2023-11-27T13:49:36.000Z (about 1 year ago)
• Last Synced: 2023-11-27T16:02:21.008Z (about 1 year ago)
• Language: Python
• Homepage:
• Size: 9.77 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

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README

        
DESCENT FF

==========

A collection of scripts for training new force fields using `smee` and `descent`.

## Getting Started

A conda environment that contains all the required dependencies can be created by running:

```shell

make env

```

At present, this repository contains experiments to:

* [train a SMIRNOFF style force field to energies and forces](energy-force)

## License

The main package is release under the [MIT license](LICENSE).

## Copyright

Copyright (c) 2023, Simon Boothroyd