Fig. 3. Alch-MC design and self-assembly of a previously unreported novel crystal structure with no known atomic equivalent.

(A) The structure hP2-X is a distorted version of HCP with 8 rather than 12 nearest neighbors. (B) Alch-MC simulation produces a particle that (C) spontaneously self-assembles the target structure in simulation (inset, bond order diagram of the structure). (D) Particle organization relative to lattice directions. (E) PMFT isosurface for optimal shapes.