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Theory

The physics, mathematics, and literature references behind MaterialsFramework's analyzers and tools: why each one computes what it computes. For how to call them, see Usage; for the full parameter list, see API Reference.

  • Calculators

    The BaseCalculator/BaseMDCalculator relaxation and MD contract.

    Calculators

  • Analyzers

    EOS, elastic constants, phonons, stacking faults, and more.

    Analyzers

  • Tools

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

    Tools