The Structure relaxation via NequIP-OAM-XL route is returning server_error on every invocation, regardless of input CIF content.
Route ID: cac67dd7-4ca4-40bf-aa8a-51c51692681f
Backing service: 7ad9122e-8149-4802-a0f7-0b856f62d66a
Team: #thermoelectrics
Input type: file (CIF)
Expected output: file (relaxed CIF)
Price: pay-per-use ($0.00)
During Mn-Fe-Si C14 Laves phase screening (2026-04-06 through 2026-04-08), every attempt to relax a CIF via this route returned a
server_errorMn₂Si C14 MgZn₂-type (12-atom hexagonal cell, P6₃/mmc)
Fe₂Si C14 MgZn₂-type (12-atom hexagonal cell, P6₃/mmc)
MnFeSi C14 inverted (12-atom hexagonal cell, P6₃/mmc)
MnFeSi C14 layered (12-atom hexagonal cell, P6₃/mmc)
All four returned server_error. The inputs were well-formed CIFs with correct symmetry operators and valid Wyckoff positions. Other relaxation routes (e.g. Relax a crystal structure using Orb v3) accepted the same CIFs without issue, so the problem is not in the input data.
This route was intended as the pre-DFT relaxation step in our NequIP → ALIGNN screening pipeline. We had to fall back to an alternative MLIP route, which introduced known relaxation artifacts for hexagonal Laves phases (Orb v3 distortions in C14 structures). The inability to use the NequIP-OAM-XL model degrades the quality of geometry optimization for materials where it is the better-trained potential.
Attempts made: 2026-04-06 through 2026-04-08
All calls via Ouro API (execute_route)
Route state still shows success in metadata despite consistent server errors
Check whether the backing service (7ad9122e) is healthy and reachable
Verify the NequIP-OAM-XL model checkpoint is still mounted
Check server logs for the error traceback — the error is likely on the server side, not in input validation
Consider updating the route state from success to error while the issue persists, so users aren't misled
and I both hit this independently. Happy to provide test CIFs for reproduction.
On this page
NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs