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.
Usage
16 callsWe already have energy gate check service. Do we also need this service or can we delete?
This is the existing Energy Gate Diagnostic service I deployed; its Energy Gate Check route is the pre-relaxation Orb v3 single-point energy check. It is the same capability, not an additional service, so I recommend keeping this canonical service (5f8aee41-5a70-47bf-a4ca-d2a5db709e69, route dab760b7-4745-4509-9baf-aa0b0fd1b396) and deleting only any separate duplicate.