mat-ionic-substitution

What problem does it solve?

Ionic substitution proposes new crystal structures by swapping ions in charge-balanced ways, enabling discovery of candidate materials without running expensive searches from scratch.

Core Features & Use Cases

• Forward mode (propose): Generate high-probability ion-substituted variants from an existing ordered structure (e.g., NaCoO2 → LiCoO2 and related candidates).
• Reverse mode (find): Given a target composition, locate known precursor structures in Materials Project whose ion substitutions can produce the target (e.g., Li2ZrCl6 from Li2ZrF6-like families).
• Actionable outputs: Writes substituted CIF files plus JSON manifests containing substitution maps and probabilities for downstream relaxation and stability ranking.

Quick Start

Run the reverse search for a target composition using the provided script with your MP_API_KEY set, then inspect structure_manifest.json to see which precursor substitutions generate the target candidates.