Crystal Structure Prediction

DeepCI introduces a revolutionary, deep learning and optimization driven crystalline phase quantification method to determine material properties, structure, and its applications!

Quantification of crystalline phases is a key step in determining the material properties, structure, and its applications. The number of crystalline phases present in a material could help controlling the microstructure and the correlation of the properties associated with the development stage in the process. The application of X-ray diffraction (XRD) technique for the quantification of phases in materials is well known. It is a non-destructive analytical method for identification and quantitative determination of various crystalline forms (i.e. 3D distribution of atoms in space). However, desired material design and discovery is a time consuming and costly process that requires an in-depth understanding of raw materials, chemical composition, and microstructures.

DeepCI's multiobjective optimization approach is capable of designing desired materials, simultaneously satisfying mechanical objectives and constraints. Contact us for more details!