MARICI

MAthematical Revolutionally Inventor of Crystalline Inorganic solids

Theory for MARICI

MARICI implements the algorithm derived from mathematical crystal chemistry (MCC), which formulates the empirical rules of inorganic structural chemistry by mixed-integer nonlinear programming (MINLP). MINLP is an optimization problem of real and integer variables with equality and/or inequality constraints. If an integer variable is zero or one, it is called "logical variables". MCC clarifies that the set of simple rules, which includes the logical-decision problem consisting of logical variables, discovers promising prototypes of crystal structures very efficiently.

Mathematical crystal chemistry
How to regard a crystal structure as?

How to formulate the empirical rules of inorganic structural chemistry?

What is the definition of an interatomic force?

How to use logical variables?

How to solve mixed-integer nonlinear programming?