mat-equation-of-state

Calculate bulk modulus and equilibrium volume by computing energies across strained lattice volumes and fitting the resulting energy-volume data to the Birch-Murnaghan equation of state.

Yes, you can use machine learning interatomic potentials (MLIPs) for equation of state calculations by loading an available MLIP wrapper, such as MACE or FairChem, to efficiently evaluate energies.

Computing the equation of state requires ASE-readable input structures, such as relaxed CIF or POSCAR files, to apply volumetric strain and generate the energy-volume dataset.

Perform an EOS calculation with structure relaxation by applying lattice-volume changes and enabling optional structure relaxation at each strained point before computing energies.

Benchmark MLIP models by computing equation-of-state energy-volume data and fitting the Birch-Murnaghan model to extract bulk modulus, validating simulation models against reference experiments.

Yes, you need to specify the desired number of strain points to configure the matcalc EOSCalc, which determines the volumetric-strain sampling used to build the energy-volume curve.