Tutorials

Explore real-world examples of building complex, reproducible computational workflows with AiiDA-WorkGraph.

• Computational materials science with ASE

  Example workflows using AiiDA-WorkGraph and the Atomistic Simulation Environment (ASE).

  • Atomization energy: A simple, linear workflow to calculate the atomization energy of a diatomic molecule.

  • Equation of state (EOS): A more advanced workflow that demonstrates how to handle loops, dynamic inputs and outputs to calculate the equation of state for a bulk structure.