Python Examples

print("Welcome to the collection of AMS Python examples!")

Getting Started | All Examples

Every example page includes downloadable source files and an inline copy button for code snippets.

The examples are either

  • based on Jupyter notebooks, that pedagogically explain the steps, or

  • scripts that generate readable scientific reports, tagged AI agent.

Commonly used tags:

Active Learning ADF AI Agent ASE engine BAND DFTB ForceField GFNFF MLPotential Quantum ESPRESSO ParAMS ReaxFF COSMO-RS VASP
Batteries Spectroscopy Materials Science Catalysis Bonding Analysis

A great strength of the Amsterdam Modeling Suite is the many different tools that can be combined in endless ways.

With Python scripting, you can make your own tailor-made workflows that calculate exactly the numbers you need and report the results in exactly the format you want.

These pages include

  • small, technical examples,

  • realistic, scientifically meaningful examples,

  • benchmarks,

  • scripting examples that match GUI tutorials 1-to-1, and

  • much more!

Happy scripting! And feel free to contribute your own example!