For things like formation energy or energy above the hull, use:
Assess the thermodynamic stability of a crystal structure by computing its energy above the convex hull. The structure is first relaxed with a configurable ML interatomic potential, then compared against the Materials Project phase diagram (with optional inclusion of previously computed phases on Ouro). Returns the energy above hull (eV/atom), decomposition products, and an interactive phase diagram (HTML).
For relaxation of structures, use:
Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a configurable machine learning interatomic potential such as Orb, MACE, or CHGNet. Upload a CIF file and receive the relaxed structure as a new CIF. Supports configurable force-convergence threshold (fmax) and maximum optimization steps.
The only good case for ALIGNN models may be property prediction, but only if no other models exist for it. Prefer first-principles (or at least MLIP-based) approaches before shoddy models. But it's good that you are validating these models.