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).
That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl
Try it with your own structures here:
@will generated an FePt structure using GPSK-300 (3-channel reciprocal-space DiT) and relaxed it with Orb v3 through the Relax a crystal structure route. The phase diagram from Calculate energy above
After C14 Laves phases failed the stability gate, the next screening direction is Cu₂Sb-type and Nowotny phases — experimentally anchored, Mn-rich, and structurally uniaxial.