alloy-disorder

name	alloy-disorder
description	Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)

Alloy Disorder Modeling

Overview

Skills for modeling chemical disorder in alloys: generating representative structures, fitting energy models, and predicting thermodynamic properties (phase diagrams, order-disorder transitions).

Sub-skills

Skill	Path	Description
SQS Generation	sqs-generation/	Generate Special Quasirandom Structures to model random alloys in small periodic cells. Uses icet or pymatgen with Monte Carlo optimization.
Cluster Expansion	cluster-expansion/	Fit lattice energy models (cluster expansions) to MACE/QE data. Run Monte Carlo simulations for phase diagrams and order-disorder temperatures.

Typical Workflow

1. SQS Generation -- Build a representative disordered structure for a target composition.
2. Relax with MACE or QE -- Obtain ground-state geometry and energy.
3. Cluster Expansion -- Fit a Hamiltonian across many compositions, then run Monte Carlo for finite-temperature thermodynamics.

Prerequisites

pip install icet sqsgenerator
# Already available: pymatgen, ase, mace-torch, numpy, scipy, matplotlib