Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -187.8449 eV; energy change = -71.5957 eV; symmetry: F-43m → P1
Created by route
Relax a crystal structure
Li6PS5Cl argyrodite experimental reference (F-43m)
Experimental argyrodite Li6PS5Cl structure (F-43m, a=10.02 Å, 52 atoms) constructed from Kraft et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated P1 structure.
Experimental Li-P-S structures under three MLIPs: Orb v3 and MACE-MP collapse argyrodite F-43m to P1, CHGNet holds
Testing experimental Li6PS5Cl argyrodite (F-43m) and Li3PS4 (Pmn2_1) structures through Orb v3, MACE-MP, and CHGNet relaxation. Key finding: Orb v3 and MACE-MP both collapse argyrodite to P1; CHGNet preserves F-43m. Fair comparison with Deringer's LiPS-25 benchmark.
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