We present an overview and preliminary analysis of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP). We compare our calculations with available experimental data to evaluate the accuracy of different approximations in predicting thermoelectric properties. We observe fair agreement between experiment and computation for the maximum Seebeck coefficient determined […]

Some of these challenges have solutions on the horizon of which the authors are aware of. For example, Citrine Informatics (citrination.com) has undertaken the task of developing an open access database that will provide data infrastructure for all materials properties, both calculated and measured experimentally. Seshadri, R., & Sparks, T. D. (2016). Perspective: Interactive material property databases through […]

One organization that has made significant progress in establishing a centralized data resource for materials scientists is Citrine Informatics, a company that specializes in applying data mining to materials discovery and optimization. Jain, A., Persson, K. A., & Ceder, G. (2016). Research Update: The materials genome initiative: Data sharing and the impact of collaborative ab initio databases. […]

In the private sector, Citrine Informatics has been providing a cloud-based platform with a fast expanding material database containing datasets from multiple sources as well as data-driven material design tools. Zhao, H., Li, X., Zhang, Y., Schadler, L. S., Chen, W., & Brinson, L. C. (2016). Perspective: NanoMine: A material genome approach for polymer nanocomposites analysis and design. […]

In this article we provide an overview of data mining, informatics, and machine learning approaches for thermoelectrics. We describe how the initial development of a thermoelectric materials database has enabled the creation of a recommendation engine governed by machine learning and how this engine introduces a new paradigm in thermoelectric materials development. Performance probability is generated based on […]

The authors thank Citrine Informatics (www.citrine.io) for data hosting. The raw potentiostat and spectrometer data for the anodic sweep of the CV for each photoanode are available at links.citrination.com/ni-la-co-ce. Guevarra, D., Shinde, A., Suram, S. K., Sharp, I. D., Toma, F. M., Haber, J. A., & Gregoire, J. M. (2016). Development of solar fuels photoanodes through combinatorial integration […]

In the spirit of open data, Citrine Informatics, a materials data analytics platform, is providing Challenge solvers with access to its database containing almost 3 million materials-property pairs aggregated from a variety of sources. “It became clear that there aren’t that many publicly available data sources from which teams could draw,” says Greg Mulholland, one of […]

Within the materials community, there are several data repository efforts including the NIST Materials Data Repository (https://materialsdata.nist.gov), Automatic Flow for Materials Discovery (AFLOW) through the AFLOW Consortium (http://aflowlib.org), Citrine Informatics (http://www.citrine.io), Materials Project (https://www.materialsproject.org/), National Center for Supercomputing Applications (NCSA) Materials Data Facility as part of its National Data Facility (http://www.nationaldataservice.org/projects/mdf.html), and the University of Michigan Materials […]

One approach for the creation of materials databases is described in detail in Reference 43. Examples of such databases include Citrine Informatics (44) for physical properties of nearly 30,000 chemical compounds, the Clean Energy Project database (45) for electronic properties of organic compounds used in plastic solar cells, The Materials Project (46) at MIT/LBNL and the Automatic-FLOW […]