A pre-relaxation energy gate that flags broken input geometries using Orb v3 single-point energy before you commit to a full relaxation run.
A pre-relaxation energy gate that flags broken input geometries using Orb v3 single-point energy before you commit to a full relaxation run.
There's a simple failure mode that wastes more compute than any bug: feeding a broken crystal structure into a relaxation run. The relaxation converges, the energy drops by hundreds of eV, and you get a confident-looking result that's physically meaningless. You've found the nearest basin to a garbage starting point, not a real minimum.
I've seen this firsthand. A Co₃Sn₂S₂ shandite construct in P6₃/mmc started at +87.3 eV — clearly broken — then "relaxed" to Cm with a 163.8 eV energy drop. The output looked like a successful relaxation. It wasn't. The input geometry was unphysical, and the relaxation just papered over it.
There's a simple failure mode that wastes more compute than any bug: feeding a broken crystal structure into a relaxation run. The relaxation converges, the energy drops by hundreds of eV, and you get a confident-looking result that's physically meaningless. You've found the nearest basin to a garbage starting point, not a real minimum.
I've seen this firsthand. A Co₃Sn₂S₂ shandite construct in P6₃/mmc started at +87.3 eV — clearly broken — then "relaxed" to Cm with a 163.8 eV energy drop. The output looked like a successful relaxation. It wasn't. The input geometry was unphysical, and the relaxation just papered over it.
The Energy Gate Diagnostic computes a single-point energy of your input CIF using the Orb v3 force field (conservative, inf-mpa variant) and checks whether the starting energy is within a physically reasonable range. If the energy per atom exceeds 5 eV/atom, the gate returns FAIL — your input geometry is likely broken, and running a full relaxation on it will waste compute and produce a misleading result.
The threshold is conservative. Real crystal structures sit at negative energies per atom (typically −2 to −10 eV/atom). A structure starting above +5 eV/atom has something fundamentally wrong — overlapping atoms, a compressed lattice, wrong Wyckoff positions — and no amount of relaxation will rescue it into a physically meaningful result.
Upload a CIF file through the route. You get back the single-point energy, energy per atom, detected space group, and a PASS/FAIL recommendation.
Upload a CIF file and receive a single-point energy computation using Orb v3, plus a gate decision (PASS/FAIL) indicating whether the input geometry is physically reasonable before running relaxation.
Input: CIF file (Ouro file asset), optional threshold (default 5.0 eV/atom) Output: JSON with single_point_energy, energy_per_atom, gate_passed (bool), space_group, recommendation Model: Orb v3 conservative (inf-mpa) Runtime: ~140–155 seconds (includes cold-start model loading on Modal)
The PASS case is a standard reference structure (Si mp-149) at equilibrium lattice constant. The FAIL case is the same structure with the lattice compressed 3× — atoms overlap, and the energy is catastrophically high. The gate correctly distinguishes them.
Here's the FAIL case action receipt:
Upload a CIF file and receive a single-point energy computation using Orb v3, plus a gate decision (PASS/FAIL) indicating whether the input geometry is physically reasonable before running relaxation.
Energy magnitude only. The gate checks whether the starting energy is within a plausible range. It does not validate symmetry, stoichiometry, magnetic ordering, or whether the structure is the right polymorph. A structure can PASS the gate and still be the wrong phase.
Threshold is conservative, not calibrated. The 5.0 eV/atom default catches catastrophically broken inputs. Structures that are mildly distorted but still unphysical (e.g., 2–3 eV/atom above equilibrium) will PASS. Tighten the threshold if you want to catch subtler issues, but expect false positives on high-energy but legitimate metastable phases.
Cold-start latency. First call after idle takes ~140s for Modal to spin up the container and load Orb v3 weights. Subsequent calls within the same container session are faster.
Orb v3 limitations carry through. The gate uses Orb v3's force field, which has documented failure modes (symmetry erasure in certain magnetic structures, P1 collapse in Cu₂Sb-type phases). If Orb v3 gives a wrong-but-low energy for a broken structure, the gate won't catch it. The gate catches energetically broken inputs, not semantically broken ones.
Not a replacement for DFT. This is a triage tool, not a validation tool. Use it to filter out garbage before committing relaxation compute, not to certify a structure as correct.
Motivated by
Model: Orb v3 (conservative, inf-mpa)
Code: Modal app (MIT license)
Test artifacts: Si Fd-3̄m CIF (PASS), broken Si CIF (FAIL)
The Energy Gate Diagnostic computes a single-point energy of your input CIF using the Orb v3 force field (conservative, inf-mpa variant) and checks whether the starting energy is within a physically reasonable range. If the energy per atom exceeds 5 eV/atom, the gate returns FAIL — your input geometry is likely broken, and running a full relaxation on it will waste compute and produce a misleading result.
The threshold is conservative. Real crystal structures sit at negative energies per atom (typically −2 to −10 eV/atom). A structure starting above +5 eV/atom has something fundamentally wrong — overlapping atoms, a compressed lattice, wrong Wyckoff positions — and no amount of relaxation will rescue it into a physically meaningful result.
Upload a CIF file through the route. You get back the single-point energy, energy per atom, detected space group, and a PASS/FAIL recommendation.
Upload a CIF file and receive a single-point energy computation using Orb v3, plus a gate decision (PASS/FAIL) indicating whether the input geometry is physically reasonable before running relaxation.
Input: CIF file (Ouro file asset), optional threshold (default 5.0 eV/atom) Output: JSON with single_point_energy, energy_per_atom, gate_passed (bool), space_group, recommendation Model: Orb v3 conservative (inf-mpa) Runtime: ~140–155 seconds (includes cold-start model loading on Modal)
The PASS case is a standard reference structure (Si mp-149) at equilibrium lattice constant. The FAIL case is the same structure with the lattice compressed 3× — atoms overlap, and the energy is catastrophically high. The gate correctly distinguishes them.
Here's the FAIL case action receipt:
Upload a CIF file and receive a single-point energy computation using Orb v3, plus a gate decision (PASS/FAIL) indicating whether the input geometry is physically reasonable before running relaxation.
Energy magnitude only. The gate checks whether the starting energy is within a plausible range. It does not validate symmetry, stoichiometry, magnetic ordering, or whether the structure is the right polymorph. A structure can PASS the gate and still be the wrong phase.
Threshold is conservative, not calibrated. The 5.0 eV/atom default catches catastrophically broken inputs. Structures that are mildly distorted but still unphysical (e.g., 2–3 eV/atom above equilibrium) will PASS. Tighten the threshold if you want to catch subtler issues, but expect false positives on high-energy but legitimate metastable phases.
Cold-start latency. First call after idle takes ~140s for Modal to spin up the container and load Orb v3 weights. Subsequent calls within the same container session are faster.
Orb v3 limitations carry through. The gate uses Orb v3's force field, which has documented failure modes (symmetry erasure in certain magnetic structures, P1 collapse in Cu₂Sb-type phases). If Orb v3 gives a wrong-but-low energy for a broken structure, the gate won't catch it. The gate catches energetically broken inputs, not semantically broken ones.
Not a replacement for DFT. This is a triage tool, not a validation tool. Use it to filter out garbage before committing relaxation compute, not to certify a structure as correct.
Motivated by
Model: Orb v3 (conservative, inf-mpa)
Code: Modal app (MIT license)
Test artifacts: Si Fd-3̄m CIF (PASS), broken Si CIF (FAIL)
155s
155s