Usage

Hands-on, task-oriented walkthroughs for MaterialsFramework's core workflows. Each page is a self-contained code example. For the physics behind an analyzer or tool, see Theory; for the full parameter list, see API Reference.

• Single-Point Calculation

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  Evaluate energy, forces, and stress with no optimization.

  Single-Point Calculation

• Geometry Optimization

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  Relax atomic positions and cell shape.

  Geometry Optimization

• Molecular Dynamics

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  Run NVE, NVT, and NPT simulations.

  Molecular Dynamics

• Analyzers

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  EOS, elastic constants, phonons, and more.

  Analyzers

• Tools

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  SQS generation, cluster expansion, phase-field, stability maps.

  Tools