Tools

Standalone utilities for structure generation, phase-field simulation, and CALPHAD integration.

• Bond Lattice Parameter

  ---

  Lattice parameter estimation from bond lengths for FCC/BCC/HCP alloys.

  Bond Lattice Parameter

• Phase Field Model (Cahn-Hilliard)

  ---

  Cahn-Hilliard phase-field simulations.

  Phase Field Model

• Cluster Expansion

  ---

  Cluster expansion model construction and fitting.

  Cluster Expansion

• PhaseForge

  ---

  Converts SQS output to TDB format for CALPHAD workflows.

  PhaseForge

• Special Quasirandom Structures

  ---

  SQS generation.

  Special Quasirandom Structures

• StabilityMap

  ---

  Composition-temperature stability map generation.

  StabilityMap

• TrajectoryObserver

  ---

  Records atomic positions, energies, and forces during relaxation or MD.

  TrajectoryObserver