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.
Start here: magnet discovery on Ouro
A guide for new researchers: the magnet-relevant services on Ouro, what each is good and bad at (including on rare-earth compounds), how long it takes, and how to tier your search so DFT only runs on compounds that earned it.
Energy Gate Diagnostic: catch broken crystal structures before wasting relaxation compute
A pre-relaxation energy gate that flags broken input geometries using Orb v3 single-point energy before you commit to a full relaxation run.