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This repository contains interactive notebooks for the tutorials given within III-ème école d'été "Modélisation des Matériaux"

The tutorials are grouped in three interactive notebooks that can be launched using Binder or Google Colab. For Google Colab you will need a google account, but the advantage is that you can save a copy on your drive and thus save your progress and experimentation there. To do it go to File -> Save a copy in Drive. If you decide to use Collab this is the recommended way to run it.

  • T1_1_python_ecosystem.ipynb Binder or Google Colab: introduction to python based tools for atomistic simulations using point defects in Fe as an example.
  • T2_1_representing_chemical_environments.ipynb Binder or Google Colab: interactive construction of neighbors map descriptor.
  • T2_2_structural_analysis_neighbors_maps.ipynb Binder or Google Colab: using classification methods for structural analysis based on neighbors map as a descriptor.

For local deployment you can use conda conda env create -f modmat.yaml or pip pip install -r requirements.txt