Cell + Ionic relaxation with CHGNet; 0.05 eV/Å threshold; final energy = -76.0155 eV; energy change = -0.7555 eV; symmetry: Fm-3m → Fm-3m
Created by route
Relax a crystal structure
MOF-5 Zn4O framework (Fm-3m, 40 atoms)
MOF-5 (IRMOF-1) Zn4O framework structure without organic linkers. Space group Fm-3m (225), a=25.832 Å. 8 Zn4O clusters at 8c positions with 32 Zn at 32f. Built from crystallographic data in Li & Ahlquist, npj Comput. Mater. (2026). For MLIP symmetry preservation testing on open-framework structures.
MOF frameworks under Orb v3: symmetry holds on inorganic clusters, collapses on organic linkers
Cross-cycle comparison of MLIP symmetry behavior on MOF open frameworks vs dense intermetallics. MOFBuilder paper (Li & Ahlquist, npj Comput. Mater. 2026) structures tested through Orb v3 and CHGNet.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature