Patent Document ID: 9009009
Application ID: 13534861
Patent Flag: 1

Claim One:
1. A method for predicting an optimized crystal structure using an evolutionary algorithm, the method comprising: inputting characterization information of a chemical structure and input parameters; generating a first generation of crystal structures from the characterization information using symmetrical initialization; optimizing, by a processor, the chemical structure of the first generation of crystal structures according to the input parameters; inputting the crystal structures of the optimized first generation into a niching algorithm to select an optimal group of crystal structures and a parent group of crystal structures based on a fitness function; producing a child group of crystal structures from the parent group of crystal structures using a variation operator; adding the child group of crystal structures to the optimal group of crystal structures to form a next generation of crystal structures; and repeating the optimizing through adding steps for a predetermined number of generations, wherein the variation operator includes a local order element determined by: ∏ i ⁢ ⁢ = ∑ B ⁢ N B N ⁢ Δ ( V / N ) 1 / 3 ⁢  F A i ⁢ B  2 , wherein Π i is the local order element for atom i, i=[1,. .. , N] denotes individual atoms in a unit cell, N is a total number of atoms in the unit cell, V is a unit cell volume, FP A i B is a fingerprint vector of atom A i , and B represents atom types in the unit cell.