Run an ALIGNN pretrained model on a CIF structure. Set model to a model key or slug from GET /alignn/models.
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.