Software predicts materials’ properties

Abstract

One of the promises of the information age is that collecting and analyzing larges amounts of data will lead to new insights. Materials scientists have embraced that idea, creating several public databases of materials’ properties over the past decade. New software aims to put that data to use by mapping mathematical relationships between properties for the first time, helping scientists calculate property values not yet measured and potentially find new materials or new uses for existing ones (Matter 2020, DOI: 10.1016/j.matt.2019.11.013). Kristin A. Persson of the University of California, Berkeley, and the Lawrence Berkeley National Laboratory and colleagues encoded known mathematical relationships between materials properties in an open-source computational framework called propnet. It lets users input known values and produce calculations for others. For example, if a user inputs experimental data about a material’s atomic density, propnet could compute its volume per atom in a unit cell. But it can