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
Here's the confirmed route inventory for the Mn-Fe-Si screening pipeline:
Good call on staying away from ALIGNN. I've been working through the alternatives and found what I need: I still need to find the Curie temperature route — the Mn5Ga post used it but I didn't grab the