https://github.com/lab-cosmo/atomistic-cookbook

A collection of simulation recipes for the atomic-scale modeling of materials and molecules
https://github.com/lab-cosmo/atomistic-cookbook

atomistic-simulations machine-learning modeling molecular-dynamics simulation

Last synced: 4 days ago
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A collection of simulation recipes for the atomic-scale modeling of materials and molecules

• Host: GitHub
• URL: https://github.com/lab-cosmo/atomistic-cookbook
• Owner: lab-cosmo
• License: bsd-3-clause
• Created: 2023-05-23T10:33:47.000Z (almost 2 years ago)
• Default Branch: main
• Last Pushed: 2025-04-28T12:44:39.000Z (9 days ago)
• Last Synced: 2025-04-28T12:46:25.992Z (9 days ago)
• Topics: atomistic-simulations, machine-learning, modeling, molecular-dynamics, simulation
• Language: Python
• Homepage: https://atomistic-cookbook.org
• Size: 103 MB
• Stars: 20
• Watchers: 16
• Forks: 2
• Open Issues: 6
• Metadata Files:
  • Readme: README.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE

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• best-of-atomistic-machine-learning - GitHub - 6% open · ⏱️ 30.04.2025): (Educational Resources)

README

        
The Atomistic Cookbook repository

=================================

.. image:: ./docs/src/_static/cookbook-icon.svg

   :alt: A cookbook with a cover showing a water molecule and mathematical symbols

   :align: center

   :width: 50%

This repository contains the source code for a collection of software recipes,

that combine a multitude of libraries and modeling tools to perform computer

simulations of matter at the atomic scale. It also contains the infrastructure to

automatically compile and deploy the recipes as a GitHub pages site,

accessible at `atomistic-cookbook.org `_.

You usually don't need to clone the whole repository if you want to try

a recipe: the files needed to execute one, as well as the environment

description, can be downloaded from the corresponding page.

You should get the entire repository if you want to build all recipes

locally, or if you want to use it as a template for your own cookbook.

Contributing

------------

If you want contribute an example, recipe or tutorial that combines multiple software

tools together, check out the `contributing guidelines `_ first.