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Ongoing, rapid innovations in fields ranging from microelectronics, aerospace, and automotive to defense, energy, and health demand new advanced materials at even greater rates and lower costs. Traditional materials R&D methods offer few paths to achieve both outcomes simultaneously. Materials informatics, while a nascent field, offers such a promise through screening, growing databases of materials for new applications, learning new relationships from existing data resources, and building fast predictive models. We highlight key materials informatics successes from the atomic-scale modeling community, and discuss the ecosystem of open data, software, services, and infrastructure that have led to broad adoption of materials informatics approaches. We then examine emerging opportunities for informatics in materials science and describe an ideal data ecosystem capable of supporting similar widespread adoption of materials informatics, which we believe will enable the faster design of materials.
Methods used in informatics require input data that are in a machine-readable, structured format. Materials data, in particular, can be exceedingly complex, so defining data formats to store any and all materials-related information is a daunting task. In this article, we discuss a hierarchical data structure used for storing materials data called the physical information file (PIF). The PIF is a flexible schema for storing the structure, processing history, and properties of materials, devices, and physical systems. In addition to a general discussion of the schema, we give examples of its use in representing complex materials systems. We also describe open-source tools that have been developed for building and reading files using the PIF schema.
Universal access to abundant scientific data, and the software to analyze the data at scale, could fundamentally transform the field of materials science. Today, the materials community faces serious challenges to bringing about this data-accelerated research paradigm, including diversity of research areas within materials, lack of data standards, and missing incentives for sharing, among others. Nonetheless, the landscape is rapidly changing in ways that should benefit the entire materials research enterprise. We provide an overview of the current state of the materials data and informatics landscape, highlighting a few selected efforts that make more data freely available and useful to materials researchers.