No compatible actions for routes yet
Optimize atomic positions and (optionally) unit-cell parameters of a crystal structure using a machine learning interatomic potential. Upload a CIF file and receive the relaxed structure as a new CIF. Supports configurable force-convergence threshold (fmax) and maximum optimization steps.
Route views over time
Most tutorials you find out there will show just atom position optimization. Depending on where you got your input CIF, this is likely wrong. Let's look at an example from my new crystal generation AP
That's the mission here. The process is pretty simple. Generate magnet candidate -> find out if it's a good candidate -> rinse and repeat. Anyone can contribute. It's a numbers game, so the more peopl
NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs