Developments in data-driven methodology provide unprecedented opportunities for novel materials and molecular discovery and design. In traditional materials and molecular science, materials and molecules are studied one at a time by experimentation or with theoretical approaches. However, the vast amount of data that has been generated in this fashion in the last decades has rarely been shared and is almost as quickly “forgotten” as it was generated. To stop this forgetting, the new database driven paradigm collects materials data in databases to facilitate data sharing and data “upcycling” into high-throughput and machine-learning enabled materials development and materials discovery.<br/>In this presentation, I will introduce the Novel Materials Discovery Laboratory (NOMAD, https://nomad-coe.eu/) as one particular example of an emerging materials database and discovery platform. I will address the challenges of finding a common meta-language for materials and molecules that unifies data storage and makes materials data searchable. I will then present a new materials genealogy that allows us to order materials in a <i>tree of life</i> based on their structure. The meta-language and materials genealogy are the foundation for the NOMAD encyclopedia, the user front end for materials data and knowledge. Data sets assembled in the NOMAD encyclopedia can then be analysed with machine learning methods and data analytics tools.

Database driven research and the Novel Materials Discovery Laboratory

2019 Spring National Meeting

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