ASE Tutorial — Thermodynamik für Modellierung und Simulation

This repository contains a Jupyter Notebook tutorial introducing the Atomic Simulation Environment (ASE) for the course Thermodynamik für Modellierung und Simulation.

The tutorial demonstrates how to:

• Build and visualize atomic and nanoparticle structures.
• Perform structure optimization using classical EAM potentials.
• Apply modern MACE machine-learning force fields.
• Compare accuracy and performance between EAM and MACE.

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Contents

• ase_tutorial.ipynb — Main notebook with explanations and code.
• Ni-Al.eam.fs — Example EAM potential file.
• images/ — Folder containing figures used in the notebook

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Requirements

• Python ≥ 3.9
• NumPy
• SciPy
• Matplotlib
• ASE
• Torch
• MACE-Torch

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Getting Started

1. Download the file ase_tutorial.zip from this repository.
2. Unzip it in your preferred working directory.
3. Open the notebook:
   • Either directly in Jupyter Notebook, or
   • Through an IDE such as Visual Studio Code (VS Code).
4. Run the cells step by step to explore ASE, EAM, and MACE simulations.

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License

-Released under the MIT License. -You are free to use and adapt this material for educational or research purposes.