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Crystal DB
Assess the thermodynamic stability of a crystal structure by computing its energy above the convex hull of every structure in Ouro's crystal database: Materials Project, Alexandria and GNoME phases, structures generated on Ouro, and structures submitted earlier. Choose the energy surface: Orb v3, where every reference is scored with the model that scores your structure, or PBE, the published DFT energies with your structure scored by Orb v3. MP2020 corrections are applied on both. Upload an already-relaxed CIF so the result refers to that geometry; inputs with max |F| > 0.05 eV/Å are rejected unless allow_unrelaxed is set (which relaxes with Orb v3 first). A structure the database does not have yet is added to it. Also rejects overlapping-atom CIFs unless bypass_cif_health_screen is set. Returns e_above_hull (eV/atom), decomposition products and formation energy; set include_phase_diagram for an interactive phase diagram too.
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