When designing a new material or studying the interaction between materials, the ability to minimize or maximize system properties is often vital to improving the material’s properties. The OPTImat (Optimization of Materials) system will be applicable to broad ranges of problems for which the chemical and materials modeling techniques that will be available to the system can be applied.
General tools for performing sensitivity, uncertainty quantification, and optimization analyses are not widely available for molecular or other materials tools, especially in cloud-based systems; the goal of this project is to produce a more guided, full-featured system for performing the types of sensitivity, uncertainty quantification, and optimization simulations, specifically those meant for chemistry and materials design work. The OPTImat system will bring cloud-based tools and techniques to chemistry and materials simulation scientists for performing sensitivity, uncertainty quantification, and optimization studies in the cloud. Hosted on the Illinois Rocstar Simverse© system, the OPTImat system will utilize advanced workflow-based user interfaces and an array of atomic, molecular, and continuum-based tools.
