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Analyzers

MaterialsFramework provides analyzer classes for common materials property calculations. Instantiate an analyzer with a calculator, then call its calculate() method. Most analyzers take one structure; ANNNI takes a composition, and NEB takes initial and final structures.

analyzer = SomeAnalyzer(calculator=calc)
results = analyzer.calculate(structure)

  • ANNNI Stacking Faults

    ANNNI-based intrinsic and extrinsic stacking fault energies.

    ANNNI Stacking Faults

  • Bain Path

    Energy along the FCC-to-BCC Bain transformation path.

    Bain Path

  • Coefficient of Thermal Expansion

    Coefficient of thermal expansion from NPT-MD V-T data.

    Coefficient of Thermal Expansion

  • Cubic Elastic Constants

    Cubic elastic constants and derived moduli (B, G, E, ν).

    Cubic Elastic Constants

  • Elastic Constants

    Full elastic tensor and Voigt-Reuss-Hill averages.

    Elastic Constants

  • Equation of State

    Equation-of-state curve fitting from E-V data.

    Equation of State

  • Formation Energy

    Formation energy per atom.

    Formation Energy

  • H-Solubility

    Hydrogen insertion and solution energies.

    H-Solubility

  • Nudged Elastic Band

    Nudged elastic band minimum energy path and reaction barrier.

    Nudged Elastic Band

  • Phonopy

    Total/projected phonon DOS and thermal properties.

    Phonopy

  • Phono3py

    Anharmonic force constants and lattice thermal conductivity.

    Phono3py

  • Surface Binding Energy

    Surface binding energies, a first-principles proxy for sputtering resistance.

    Surface Binding Energy

  • Surface Energy

    Slab surface energies for a given Miller index.

    Surface Energy

  • USFE

    Generalized stacking fault energy curves and unstable SFE.

    USFE