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Home / Research / Publications

Publications

Beyond bulk single crystals: A data format for all materials structure–property–processing relationships

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 […]

Papers By Citrine
Semi-Supervised Approach to Phase Identification from Combinatorial Sample Diffraction Patterns

In the current implementation, SS-AutoPhase (semi-supervised AutoPhase) was used to phase map 278 diffractograms from a FeGaPd “open-data” combinatorial thin-film library.[Citrine Informatics, Fe-Ga-Pd, Citrination, http://citrination.com] Bunn, J. K., Hu, J., & Hattrick-Simpers, J. R. (2016). Semi-Supervised Approach to Phase Identification from Combinatorial Sample Diffraction Patterns. JOM, 68(8), 2116-2125.

Papers Mentioning Citrine
Semi-Supervised Approach to Phase Identification from Combinatorial Sample Diffraction Patterns

Manual attribution of crystallographic phases from high-throughput x-ray diffraction studies is an arduous task, and represents a rate-limiting step in high-throughput exploration of new materials. Here, we demonstrate a semi-supervised machine learning technique, SS-AutoPhase, which uses a two-step approach to identify automatically phases from diffraction data. First, clustering analysis is used to select a representative […]

Papers Mentioning Citrine
The Materials Data Facility: Data Services to Advance Materials Science Research

To this end, a variety of materials-related databases and data repositories have been established, for example, the Materials Project,4 the Open Quantum Materials Database (OQMD),5 the NIST Materials Data Repository,6,7 NREL MatDB,8 NIMS MatNavi,9 Automatic-FLOW for Materials Discovery,10 Novel Materials Discovery (NoMaD) repository,11 Computational Materials Data Network,12 Citrine Informatics’ Citrination platform,13 and AiiDA.1 Blaiszik, B., Chard, […]

Papers Mentioning Citrine
The Materials Data Facility: Data Services to Advance Materials Science Research

With increasingly strict data management requirements from funding agencies and institutions, expanding focus on the challenges of research replicability, and growing data sizes and heterogeneity, new data needs are emerging in the materials community. The materials data facility (MDF) operates two cloud-hosted services, data publication and data discovery, with features to promote open data sharing, […]

Papers Mentioning Citrine
Materials Data Infrastructure: A Case Study of the Citrination Platform to Examine Data Import, Storage, and Access

Considerations are presented around the design of a materials data infrastructure including import of structured and unstructured data, storage of that data for archival and retrieval, and access to that data through programmatic and graphical interfaces. In particular, the choices around technologies used in such an infrastructure, the benefits and drawbacks of those technologies, and […]

Papers By Citrine
Web-based machine learning models for real-time screening of thermoelectric materials properties

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structuralfamilies, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT)offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. […]

Papers By Citrine
Perspective: Web-based machine learning models for real-time screening of thermoelectric materials properties

The experimental search for new thermoelectric materials remains largely confined to a limited set of successful chemical and structural families, such as chalcogenides, skutterudites, and Zintl phases. In principle, computational tools such as density functional theory (DFT) offer the possibility of rationally guiding experimental synthesis efforts toward very different chemistries. However, in practice, predicting thermoelectric properties from first principles remains a challenging endeavor [J. […]

Papers By Citrine
Materials science with large-scale data and informatics: Unlocking new opportunities

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. […]

Papers By Citrine
New opportunities for materials informatics: Resources and data mining techniques for uncovering hidden relationships

However, most materials property information remains scattered across multiple resources […] We note that Citrine Informatics (http://www.citrine.io) is one commercial entity that is attempting to centralize information collected from diverse sources (both experimental and computational). Such analyses are culminating in more general “recommender” systems that can suggest new compounds based on observed data. For example, Citrine Informatics has built […]

Papers Mentioning Citrine

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