The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design

The Joint Automated Repository for Various Integrated Simulations (JARVIS) is an integrated infrastructure to accelerate materials discovery and design using density functional theory (DFT), classical force-fields (FF), and machine learning (ML) techniques. JARVIS is motivated by the Materials Genome Initiative (MGI) principles of developing open-access databases and tools to reduce the cost and development time of materials discovery, optimization, and deployment. The major features of JARVIS are: JARVIS-DFT, JARVIS-FF, JARVIS-ML, and JARVIS-tools. To date, JARVIS consists of ≈40,000 materials and ≈1 million calculated properties in JARVIS-DFT, ≈500 materials and ≈110 force-fields in JARVIS-FF, and ≈25 ML models for material-property predictions in JARVIS-ML, all of which are continuously expanding. JARVIS-tools provides scripts and workflows for running and analyzing various simulations. We compare our computational data to experiments or high-fidelity computational methods wherever applicable to evaluate error/uncertainty in predictions. In addition to the existing workflows, the infrastructure can support a wide variety of other technologically important applications as part of the data-driven materials design paradigm. The JARVIS datasets and tools are publicly available at the website: https://jarvis.nist.gov.

Research status of the rare and precious metals’ Materials Genome Initiative

The core philosophy of Materials Genome Initiative (MGI) is the transition of the way of new materials design from the traditional “trial-and-error” approach to the in-silico materials design approach which employs intensive computing and material informatics. In June 2011, President Barack Obama launched MGI alongside the Advanced Manufacturing Partnership to help businesses discover, develop and deploy new materials twice as fast. In this paper, the concept of rare and precious genome is presented first, followed by the progress of MGI. After that, we focus on the research status of the rare and precious metals’ MGI including the computational tools, the high-throughput experimental methodologies and the rare and precious metals database. We also introduce the application of MGI in the development of rare and precious metal materials, outline the remaining fundamental challenges and present an outlook on the future of the rare and precious metals’ MGI.

Merging Materials and Data Science: Opportunities, Challenges, and Education in Materials Informatics

ABSTRACTSince the launch of the Materials Genome Initiative (MGI) the field of materials informatics (MI) emerged to remove the bottlenecks limiting the pathway towards rapid materials discovery. Although the machine learning (ML) and optimization techniques underlying MI were developed well over a decade ago, programs such as the MGI encouraged researchers to make the technical advancements that make these tools suitable for the unique challenges in materials science and engineering. Overall, MI has seen a remarkable rate in adoption over the past decade. However, for the continued growth of MI, the educational challenges associated with applying data science techniques to analyse materials science and engineering problems must be addressed. In this paper, we will discuss the growing use of materials informatics in academia and industry, highlight the need for educational advances in materials informatics, and discuss the implementation of a materials informatics course into the curriculum to jump-start interested students with the skills required to succeed in materials informatics projects.

Development of the Multifactor Computational Models of the Solid Propellants Combustion by Means of Data Science Methods. Propellant Combustion Genome Conception

The results of usage of data science methods, in particular artificial neural networks, for the creation of new multifactor computational models of the solid propellants (SP) combustion that solve the direct and inverse tasks are presented. The own analytical platform Loginom was used for the models creation. The models of combustion of double based SP with such nano additives as metals, metal oxides, termites were created by means of experimental data published in scientific literature. The goal function of the models were burning rate (direct tasks) as well as propellants composition (inverse tasks). The basis (script) of a creation of Data Warehouse of SP combustion was developed. The Data Warehouse can be supplemented by new experimental data and metadata in automated mode and serve as a basis for creating generalized combustion models of SP and thus the beginning of work in a new direction of combustion science, which the authors propose to call "Propellant Combustion Genome" (by analogy with a very famous Materials Genome Initiative, USA). "Propellant Combustion Genome" opens wide possibilities for accelerate the advanced propellants development Genome" opens wide possibilities for accelerate the advanced propellants development.