mat-stability

What problem does it solve?

This Skill calculates a material’s 0K thermodynamic stability by computing its energy above the convex hull (E_hull) from competitor phases.

Core Features & Use Cases

• Materials Project hull query: Retrieves stable phases in the full chemical system (including subsystems) at a specified thermodynamic level (e.g., r2SCAN/R2SCAN).
• Uniform MLIP relaxation: Relaxes the target and all hull structures with the same MLIP model/settings to maintain energy consistency.
• Convex hull construction & E_hull: Uses pymatgen phase diagram analysis to compute E_hull (meV/atom), decomposition products, and a stability label (STABLE/METASTABLE/UNSTABLE).
• Optional electrochemical stability window (ECW): Computes intrinsic V_red and V_ox versus a chosen mobile ion using the electrochemical window logic.
• Use Case: Evaluate whether a candidate solid electrolyte (or any compound) is thermodynamically stable against competing phases before deeper simulation or experiment.

Quick Start

Run the convex-hull stability workflow for LiFePO4 by querying the Materials Project hull, relaxing all hull structures with a consistent r2SCAN-level MLIP, and computing E_hull (and ECW if requested) into a JSON report.