Stability Calculation

Goal

To determine the thermodynamic stability of a material at 0K by computing the energy above the convex hull ($E_{hull}$) using pymatgen phase diagram analysis with structures from Materials Project.

[!TIP] Finite Temperature Stability: While this skill focuses on 0K stability (potential energy), you can construct a finite-temperature phase diagram by replacing potential energies with Free Energies ($G = U + F_{\text{vib}}$) calculated from the mat-qha-thermal-expansion skill.

Electrochemical Stability: The phase diagram constructed here can be seamlessly reused to calculate the material's electrochemical window (ECW) against a specific mobile ion (e.g., Li/Li+). See the mat-electrochemical-window skill for detailed methods.

Instructions

1. Select Level of Theory: Choose the target accuracy level for stability calculations.

   • Recommended: r2SCAN-level foundation potentials for high accuracy
   • Options: TensorNet-MatPES-r2SCAN-v2025.1-PES (MatGL) or MACE-MH-1 with matpes_r2scan head
   • See ml-foundation-potentials for detailed guidance

   Note: r2SCAN shows high accuracy for predicting thermodynamic stability (MAE 80 meV/atom for formation energies vs PBE's 175 meV/atom)[^1]. Using r2SCAN-trained potentials ensures consistency with Materials Project's r2SCAN entries.