magicmat¿Materials Genome and Integrated Computational Materials Engineering Toolkit

In this SBIR program, QuesTek Innovations LLC, a leader in the field of integrated computational materials engineering (ICME), proposes to develop a toolkit (code name: magicmat) for Materials Genome and ICME which supports management, mining, and knowledge extraction of multi-scale, multi-level, and multi-dimensional complex databases and accelerates generic materials design workflows. QuesTek will work with the leading author of an open- source Python library matminer (Dr. Logan Ward) and the project lead of the Materials Data Facility (Dr. Ben Blaiszik) to incorporate the tools in matminer for data retrieval, data featurization and visualization. Data storage and management will also be enabled in this toolkit with the implementation of the Materials Data Curation System, where processed data will be contained with a process—structure—property schema. The complete toolkit aims at assisting Materials Genome data mining and accelerating ICME materials design by providing both application programming interfaces (APIs) and a web-based graphical user interface (GUI) with turnkey-ready utilities. In this Phase I program, QuesTek will develop the general framework of the toolkit magicmat consisting of matminer, MDCS, and QuesTek’s in-house codes for Materials Genome and ICME. In Phase II of this program, QuesTek will finalize the development of the toolkit magicmat to support generic materials design workflows by fully incorporating matminer and generalizing the process—structure—property schema design for data storage and management. QuesTek will also introduce utilities for microstructural data processing to account for the importance of microstructure in ICME models.