mat-electrochemical-window

What problem does it solve?

It calculates the intrinsic electrochemical stability window (ECW) of a material by determining the reduction and oxidation potential bounds relative to a mobile working ion (e.g., Li/Li+).

Core Features & Use Cases

• Thermodynamic ECW from phase diagrams: Computes voltage limits using standard zero-Kelvin phase diagram methods (via pymatgen’s transition chemical potentials).
• Grand-potential stability screening: Evaluates stability across chemical-potential intervals to determine which facets bound the target composition.
• Metastability handling: Returns [0.0 V, 0.0 V] when the phase is not stable (E_hull > 0 meV/atom), with an explicit note that “pseudo-stability” bounds can be forced onto the hull.

Quick Start

Run the ECW calculation for a Materials Project entry by providing its mp-id and the mobile ion, for example: invoke the calculate_ecw.py script with the parameters mp-1183147 and Li.