mat-defect-energy

Calculate point-defect formation energies by generating symmetry-unique defect supercells with pymatgen-analysis-defects, relaxing bulk and defective structures with an MLIP, and computing formation energies from E_defect, E_bulk, and chemical potential terms.

Set up chemical potentials for defect formation energy calculations by applying elemental reference energies, typically using the metal-rich limit by default, to account for the exchange of atoms with their reservoirs.

Yes, you can use pymatgen-analysis-defects to generate symmetry-unique defect supercells for common neutral point defect types including vacancies, substitutions, and interstitials.

The best way to compute vacancy formation energies with MLIPs is to relax a bulk reference supercell, generate vacancy structures, relax them with fixed cell volume, and compute formation energies using elemental reference chemical potentials.

Bulk and defect supercells must share the same fixed size to ensure commensurability, allowing accurate computation of formation energy differences by eliminating volumetric discrepancies between the relaxed reference and defective structures.

No, this defect energy workflow currently supports only neutral charge states for vacancies, substitutions, and interstitials, and does not compute formation energies for charged defects.