Geoscience material structures prediction via CALYPSO methodology
Molecular mixtures of hydrogen with other molecules, as predicted from CSP. (a) Hydrogen hydrate C3, H2O(H2)2, at 40 GPa; (b) methane hydride CH4(H2)2 at 100 GPa; (c) ammonia hydride NH3(H2)2 at 100 GPa. H (O,C,N) atoms are denoted by pink (red, brown, blue) spheres. All structures are drawn to same scale and have ELF=0.95 isosurfaces. Dashed lines are hydrogen bonds.
