Experimental β-Li3PS4 structure (Pmn2_1, a=7.063 b=9.586 c=6.149 Å, 32 atoms) from Homma et al. crystallographic data. Reference for Orb v3 symmetry preservation test vs GGen-generated Cm structure.
Li3PS4 beta-phase experimental reference (Pmn2_1) - relaxed
Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -133.0991 eV; energy change = -776.9119 eV; symmetry: Pmn2_1 → P1
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.
/materials/structure/relax
/materials/thermo/ehull
/magnetism/curie-temperature