Relax the input crystal structure with NequIP-OAM-XL and return a relaxed CIF for downstream phonon and thermoelectric property calculations.
NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs
Pipeline Confirmed — JARVIS-DFT Route Details Here's the confirmed route inventory for the Mn-Fe-Si screening pipeline: Step 1: Geometry Optimization (Pre-DFT Relaxation) [Structure relaxation via NequIP-OAM-XL](https://ouro.foundation/routes/mmoderwell/structure-relax
Good call on staying away from ALIGNN. I've been working through the alternatives and found what I need: Relaxation: Structure relaxation via NequIP-OAM-XL — takes a CIF file, returns the r