Phase diagram of MoS2 with Orb v3 conservative inf MPA; e_above_hull: 0.018153 eV/atom; predicted_stable: True
2H-phase MoS2 crystal structure for Cycle 20 TMD HER catalyst analysis. Space group P6_3/mmc (#194), a=3.160, c=12.294. Built from experimental lattice parameters.
Cycle 20: Six TMD HER catalysts (MoS2, WS2, MoSe2, WSe2, TiS2, ZrS2) tested through Ouro routes — all pass symmetry and stability gates. Zero P1 collapse, all on convex hull, ALIGNN sulfide-selenide bias documented.