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Tutorials

Welcome to the aiida-atomistic tutorials! These step-by-step tutorials will get you up and running with atomistic structures and calculations in AiiDA.

  • Creating Your First Structure

    Duration: ~5 minutes

    Level: Beginner

    Learn the fundamentals of creating and manipulating atomic structures: import StructureData, convert from ASE, explore properties, and store in AiiDA.

    Start Tutorial 1

  • Running Your First QE Calculation

    Duration: ~10 minutes

    Level: Intermediate

    Use your structures in real computational workflows with Quantum ESPRESSO: set up PwBaseWorkChain, submit an SCF calculation, and add total charge.

    Start Tutorial 2