https://github.com/simonboothroyd/befit

Bespoke force field parameter fitting
https://github.com/simonboothroyd/befit

Last synced: 20 days ago
JSON representation

Bespoke force field parameter fitting

• Host: GitHub
• URL: https://github.com/simonboothroyd/befit
• Owner: SimonBoothroyd
• License: mit
• Created: 2024-01-21T21:11:02.000Z (10 months ago)
• Default Branch: main
• Last Pushed: 2024-01-22T11:35:52.000Z (10 months ago)
• Last Synced: 2024-01-23T21:51:28.479Z (10 months ago)
• Language: Python
• Size: 23.4 KB
• Stars: 0
• Watchers: 1
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • License: LICENSE

Awesome Lists containing this project

README

        
befit


Bespoke force field parameter fitting




  

    

  

  

    

  

  

    

  



---

The `befit` framework aims to provide a simple and fast way of creating bespoke fitted

classical force field parameters for molecules using a combination of machine learning

and quantum mechanics.

## Installation

This package can be installed using `conda` (or `mamba`, a faster version of `conda`):

```shell

mamba install -c conda-forge befit

```

## Getting Started

To get started, see the [documentation](https://SimonBoothroyd.github.io/befit/latest/).