Method and apparatus for crystal structure optimization
US10133852B2 · kind B2 · utility
Assignee
Inventors
Key dates
| Filing date | Jun 24, 2013 |
| Grant date | Nov 20, 2018 |
| Priority date | — |
| Expiry date | Apr 12, 2036 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG16C20/30
- WIPO fieldComputer technology
- WIPO sectorElectrical engineering
Abstract
Disclosed is a method and system for prediction of an optimized crystal structure using an evolutionary algorithm that includes 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 the chemical structure of the first generation of crystal structures according to the input parameters, inputting the optimized first generation of crystal structures into a niching algorithm, producing a child group of crystal structures from the parent group of crystal structures using a variation operator, and adding the child group of crystal structures to an optimal group of crystal structures to form a next generation, with the niching algorithm selecting an optimal group of crystal structures and a parent group of crystal structures from the first generation of crystal structures, with an antiseed created for population diversity and every structure produced by the evolutionary algorithm being stored together with a width and a height of the Gaussian parameter as the antiseed.
Source: USPTO / EPO open patent data. Objective bibliographic and citation counts.