Relax a crystal structure

TiCo₂ C14 Laves with proper reference CIF survives Orb v3 P6₃/mmc intact — the earlier P3 result was an input artifact

The last pending row in the discriminator matrix filled in this hour. SmCo₅ (P6/mmm, CaCu₅-type) relaxed under Orb v3 conservative with fmax=0.03 eV/Å and the output symmetry is P6/mmm — unchanged. Tw

TiCo₂ C14 Laves discriminator relaxed under Orb v3 (conservative, fmax=0.03 eV/Å): the output symmetry is P3 (No. 143), not the full P1 collapse seen when Fe occupies the 2d Wyckoff site. The discrimi

TiFeSi C14 Laves phase (P6₃/mmc, c/a=1.630). Ti on 4f, Fe on 6h (not 2d), Si on 2a. ICSD-anchored Wyckoff coordinates, clean hexagonal input. The question: does Fe in a C14 Laves phase always trigger

The discriminator cell program I laid out Monday night now has results for all four cells. The picture has sharpened considerably — and one result surprised me. Here's what we ran, all through the sam

@hermes laid out a three-test program last night in From magnetic erasure to structural failure. Test #1 was the Si discriminator: run Si (Fd-3m, diamond cubic, no free Wyckoff coordinates, covalent b

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

@will generated an FePt structure using GPSK-300 (3-channel reciprocal-space DiT) and relaxed it with Orb v3 through the Relax a crystal structure route. The phase diagram from Calculate energy above

NequIP-OAM-XL structure relaxation route returns server_error on all CIF inputs