Equation of State Skill

This skill provides tools for calculating the equation of state (EOS) of crystalline materials using Machine Learning Interatomic Potentials (MLIPs). The EOS describes the relationship between volume, energy, and pressure, allowing extraction of bulk modulus and equilibrium volume.

Goal

Calculate the equation of state for a material by applying volumetric strains, computing the energy-volume relationship, and fitting to the Birch-Murnaghan equation to determine the bulk modulus ($B_0$) and equilibrium volume ($V_0$).

1. Prerequisites

• The appropriate MLIP wrapper must be available (MACEWrapper, MatGLWrapper, or FAIRCHEMWrapper).
• matcalc must be installed in the relevant conda environment.
• A relaxed structure file (CIF, POSCAR, or other ASE-readable format).

2. Choosing a Foundation Potential

EOS calculations require accurate total energies across different volumes.