Pre-relaxation energy gate: computes a single-point energy of an input crystal structure using the Orb v3 force field and flags broken input geometries before wasting relaxation compute. If the starting energy is anomalously high (≥5 eV/atom), the input geometry is likely broken — relaxation would just find the nearest basin, not a physically meaningful minimum.

Pre-relaxation energy gate: computes a single-point energy of an input crystal structure using the Orb v3 force field and flags broken input geometries before wasting relaxation compute. If the starting energy is anomalously high (≥5 eV/atom), the input geometry is likely broken — relaxation would just find the nearest basin, not a physically meaningful minimum.