mat-defect-energy

What problem does it solve?

Point defects (vacancies, substitutions, and interstitials) strongly control materials properties, and computing their formation energies is a multi-step workflow that’s tedious to run manually.

Core Features & Use Cases

• End-to-end defect energy workflow: Relaxes a bulk reference, generates defect supercells, relaxes defects with fixed cell volume, and computes formation energies using an MLIP.
• Supports common neutral defect types: Vacancies, substitutions, and interstitials (neutral only), using symmetry-unique defect generation.
• Chemical potential handling: Applies chemical potential corrections via elemental reference energies (metal-rich limit by default).

Quick Start

Use the mat-defect-energy skill to calculate neutral vacancy formation energies in MgO by relaxing the bulk, generating vacancy supercells, relaxing them with the cell fixed, and computing formation energies with the appropriate MLIP model and elemental references.