The availability of high-quality materials data is crucial to achieving the advances proposed by MGI. Materials data can be used for input in modeling activities, as the medium for knowledge discovery, or as evidence for validating predictive theories and techniques. If made widely available, disparate sources of materials data also could be inventoried to identify gaps in available data and to limit redundancy in research efforts. To benefit from broadly accessible materials data, a culture of data sharing must accompany the construction of a modern materials data infrastructure that includes the software, hardware, and data standards necessary to enable discovery, access, and use of materials science and engineering data.
Driven by a diverse set of communities with unique and heterogeneous requirements, this data infrastructure should allow online access to materials data to provide information quickly and easily. A set of highly distributed repositories should be available to house, search, and curate materials data generated by both experiments and calculations. Community-developed standards should provide the format, metadata, data types, criteria for data inclusion and retirement, and protocols necessary for interoperability and seamless data transfer. This effort should include methods for capturing data, incorporating these methods into existing workflows, and developing and sharing workflows. This strategy requires a structured approach starting with the commissioning of path-finding efforts to identify the required architecture, standards, and policies needed to build a materials data infrastructure. Important to note is that many of the needed information technology solutions are available or under development; the strategy defined here leverages these technical advances and concentrates on applying them in the context of materials research.
The AFLOW (Automatic-FLOW) is a multi-university-research-consortium aimed to develop, serve and maintain a plethora of online computational frameworks.
The Joint Center for Artificial Photosynthesis (JCAP) is a DOE Energy Innovation Hub. One of its focus areas is accelerated discovery of materials that can use sunlight to generate hydrogen from water. JCAP uses high-throughput experimentation to characterize promising materials, and maintains a publicly available, online database of materials characterized to date.
At the PRISMS Center integration drives everything we do. Our science is integrated with our computational codes and with the results from our experimentalists who identify new phenomena and fill in missing details. Our Materials Commons repository allows groups to collaborate and share data and provide it to the broader technical community. And our computational software is seamlessly integrating the latest multi-length scale scientific software into open source codes.
Center for Hierarchical Materials Design (CHiMaD) is a NIST-sponsored center of excellence for advanced materials research focusing on developing the next generation of computational tools, databases and experimental techniques in order to enable the accelerated design of novel materials and their integration to industry, one of the primary goals of the Obama administration’s Materials Genome Initiative (MGI).
Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials.
The NIST Materials Data Curation System (MDCS) provides a means for capturing, sharing, and transforming materials data into a structured format that is XML based amenable to transformation to other formats. The data are organized using user-selected templates encoded in XML Schema. These templates are used to create data entry forms. The documents are saved in a non-relational (NoSQL) database, namely MongoDB. The data can be searched and retrieved via several means: by a template-driven web-based form, by a SPARQL endpoint query, and by a RESTful API call.
Sourcing sufficient quantities of precursor chemicals at the appropriate purity can be a major challenge for scaling up production of advanced materials containing critical and/or strategic elements (many of which are imported). The USGS Minerals Program has been applying several innovative technologies for in-situ quantification of the amounts and forms of critical and/or strategic metals in potential domestic sources including historic ores, unconventional mineral deposits, and various types of solid and liquid waste streams.