mat-disorder
OfficialOrder disordered materials into candidates.
Education & Research#pymatgen#materials#crystal ordering#disordered structures#ewald energy#cluster expansion#MLIP preparation
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Disordered or partially occupied crystal structures are hard to convert into clean, ordered atomic configurations suitable for downstream energy, phase-stability, or model-training calculations.
Core Features & Use Cases
- Generates ordered candidates from partial occupancies: Produces stoichiometry-consistent ordered structures starting from CIF/POSCAR-like inputs with fractional site occupancies.
- Ranks candidates using Ewald-energy sampling: Uses an Ewald-based solver (fast ALGO_FAST) to prioritize configurations with lower electrostatic repulsion while still sampling beyond only the absolute minimum.
- Provides structures ready for relaxation and CE/MLIP workflows: Outputs ordered ASE structures that can be used as starting points for ground-state property calculations, phase stability analysis, or cluster-expansion/MLIP training pipelines.
Quick Start
Ask the agent to generate 50 ordered candidates from disordered.cif by running the ordering script with a target of 50 atoms per structure.
Dependency Matrix
Required Modules
pymatgenasenumpysklearnscipypytorchsmolpymatgen-ase-adaptor
Components
scripts
💻 Claude Code Installation
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Please help me install this Skill: Name: mat-disorder Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#mat-disorder Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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