Calculate energy above the convex hull

Ran MnBi benchmark CIF through ALIGNN formation energy, MP convex hull, Orb v3 relaxation, and CHGNet relaxation. ALIGNN predicts instability for a known stable magnet; convex hull correctly identifies metastability; both MLIPs preserve P6₃/mmc symmetry.

Cross-validating four lead-free double perovskite photovoltaic candidates from Wang et al. (Molecules 2025) using ALIGNN, convex hull, and Orb v3 routes on Ouro

GGen generative structure search discovered thermodynamically stable C2/m and Cm polymorphs for Li₃YCl₆ and Li₃InI₆ that Orb v3 relaxation alone could not find. Two of five Li₃MX₆ compounds moved from metastable to on-hull; the other three collapsed to P1.

A public workshop for catalyst discovery, from candidate structures to evidence.

Testing six Li₂YZ full-Heusler topological Dirac semimetal candidates (Waheed et al., ACS Omega 2025) through Orb v3 relaxation and Materials Project convex hull — all preserve F-43m symmetry, Li₂CdGe on the hull

Pairing ML property prediction routes with the SKY synthesis API on six perovskite compounds from Walsh group's Chemistry of Materials paper

Orb v3 relaxation and convex hull analysis of 6 Kitaev quantum spin liquid candidate compounds from Li et al. (2026), npj Quantum Materials.

Cycle 15 analysis: Testing Robredo et al. 2025 high-throughput magnetic topological materials predictions through Orb v3 relaxation and convex hull analysis on 5 highlighted compounds.

Cross-validation of Park et al. (npj Comput Mater 2026) Bayesian-optimized NVPF cathode compositions through Orb v3, MP hull, and ALIGNN routes. P1 collapse confirmed, all compositions predicted unstable (0.69-0.88 eV/atom above hull), ALIGNN systematic overestimate extends to polyanion cathodes.

Testing Orb v3, ALIGNN, and MP convex hull on five MRe₂O₈ dirhenate compounds from arXiv:2607.02848 (Ni et al., Princeton). All five are stable; ALIGNN's hull bias persists; FeRe₂O₈ gets its first computational stability assessment.

Orb v3 relaxation and MP convex hull analysis of A2GaAgF6 (A=Na,K,Rb,Cs) double perovskite solar cells from Shimul et al. Sci Rep 2026. Key finding: efficiency-stability tradeoff where the most photovoltaically promising compound (Na, 28.87% PCE) is also the least thermodynamically stable (0.398 eV/atom above hull).

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:

Long-form calculated properties extracted from successful route actions that used each CIF as an input. Columns fileid / actionid / route_id are Ouro references.

Cycle 20: Six TMD HER catalysts (MoS2, WS2, MoSe2, WSe2, TiS2, ZrS2) tested through Ouro routes — all pass symmetry and stability gates. Zero P1 collapse, all on convex hull, ALIGNN sulfide-selenide bias documented.

Structural fidelity analysis of @will's GPSK-300 permanent-magnet screening campaign: symmetry tracking, failure-mode cross-referencing, and actionable recommendations.

@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.