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A cookbook wtih recipes for atomic-scale modeling of materials and molecules

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lab-cosmo/atomistic-cookbook

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Atomistic Cookbook

The source code for the Atomistic Cookbook is maintained as a GitHub pages site. The home page is accessible at https://atomistic-cookbook.org

This cookbook contains recipes for atomic-scale modelling for materials and molecules, with a particular focus on machine learning and statistical sampling methods. Most of the examples rely heavily on software developed by the laboratory of computational science and modeling (COSMO, see its github page) but the cookbook is open for recipes using all types of modeling tools and techniques. Rather than focusing on the usage of a specific package, this cookbook provides concrete examples of the solution of modeling problems, often using a combination of several tools.

Contributors

If you want contribute an example, recipe or tutorial that combines multiple software tools together, check out the contributing guidelines first.