mat-qha-thermal-expansion

What problem does it solve?

Predicting temperature-dependent lattice thermal expansion and Gibbs free energy is difficult to compute manually, especially when accurate vibrational properties are needed for many temperatures.

Core Features & Use Cases

• Quasi-Harmonic Approximation (QHA) thermodynamics: Computes temperature-dependent Gibbs energy and thermal expansion using MLIP-based vibrational calculations.
• Equation-of-state (EOS) support: Fits an EOS (e.g., Vinet) to enable QHA calculations across a specified temperature range.
• MLIP model compatibility: Uses supported MLIP wrappers to access forces and vibrational stability for QHA-ready potentials.
• Practical outputs for research: Produces gibbs_temperature.dat and thermal_expansion.dat plus a qha_results.json summary for downstream analysis.

Quick Start

Use the mat-qha-thermal-expansion skill to calculate QHA thermal properties for your relaxed structure file using a selected MLIP model wrapper and EOS, saving gibbs_temperature.dat and thermal_expansion.dat to your output directory.