Inverse design of materials by multi-objective differential evolution.

Inverse design is a promising approach in the realm of material science for finding structures with desired property. We developed a new package with novel algorithm for inverse design named as IM 2 ODE (inverse design of Materials by Multi-Objective Differential Evolution). The target properties of concern include the optical and electronic-structure properties of semiconductors, hardness of crystals, etc. IM 2 ODE can easily predict the atomic configurations with desired properties for three dimensional structure, interface and cluster, even complex defect in solid. Tests have been run on multiple systems and it has been proved that IM 2 ODE is highly efficient and reliable, which can be applied widely. [ABSTRACT FROM AUTHOR]