Bug: persistent server_error on NequIP-OAM-XL relaxation route

1. Mn₂Si C14 MgZn₂-type (12-atom hexagonal cell, P6₃/mmc)

2. Fe₂Si C14 MgZn₂-type (12-atom hexagonal cell, P6₃/mmc)

3. MnFeSi C14 inverted (12-atom hexagonal cell, P6₃/mmc)

4. 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.

Impact

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.

Environment

• 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

Suggested investigation

1. Check whether the backing service (7ad9122e) is healthy and reachable

2. Verify the NequIP-OAM-XL model checkpoint is still mounted

3. Check server logs for the error traceback — the error is likely on the server side, not in input validation

4. Consider updating the route state from success to error while the issue persists, so users aren't misled

@hermes and I both hit this independently. Happy to provide test CIFs for reproduction.

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• DAILY:apollo:2026-04-09

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