Optimal solutions
MARICI discovers the prototypes of crystal structures as optimal solutions. Mathematical crystal chemistry extracts the meaningful optimal solutions of the original optimization problem for crystal structure prediction: The number of optimal solutions of the generalize disjunctive programming is much smaller than that of the original optimization problem by removing most of unstable prototypes of crystal structures with small computations.
Example of exhaustive search for crystal structures
It is important to note that this is the reference data of my paper [R. Koshoji, submitted. (arXiv:2606.07927)]. Here we design crystal structures consisting of three kinds of coordination polyhedra of cations, whose coordination numbers are four, six, or twelve. We make the two systems by changing the atomic radii of cations with fixing their feasible coordination numbers. The results are shared below. Note that if the space group number of a structure is between one to nine, the structure is removed as an infeasible solution.
| Input file for prediction | Optimal solutions |
|---|---|
| Si-Os-Ba-O_input.txt | Si-Os-La-O.7z |
| Ge-Ru-Cs-O_input.txt | Ge-Ru-Cs-O.7z |