BaseCalculator

The BaseCalculator abstract base class is the foundation for all ML calculator implementations. It provides relax() for geometry optimization (atomic positions and, optionally, the cell) and calculate() for single-point energy/force/stress evaluation, with no MLIP-specific code. Each subclass only supplies an ASE Calculator and its AVAILABLE_PROPERTIES.

See the Base Classes theory for the convergence criteria, cell relaxation via FrechetCellFilter, and symmetry constraints behind relax()/calculate(), or the full API documentation on the Base Classes page.