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Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation)
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| name | alloy-disorder |
| description | Alloy Disorder Modeling (2 sub-skills: cluster-expansion, sqs-generation) |
Skills for modeling chemical disorder in alloys: generating representative structures, fitting energy models, and predicting thermodynamic properties (phase diagrams, order-disorder transitions).
| 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. |
pip install icet sqsgenerator
# Already available: pymatgen, ase, mace-torch, numpy, scipy, matplotlib