UC Berkeley

Discovering the ideal material for a new application involves determining its numerous properties, such as electronic, mechanical, or thermodynamic, to match those of its desired application. The rise of high-throughput computation has meant that large databases of material properties are now accessible to scientists. However, these databases contain far more information than might appear at first glance, since many relationships exist in the materials science literature to derive, or at least approximate, additional properties. propnet is a new computational framework designed to help scientists to automatically calculate additional information from their datasets. It does this by constructing a network graph of relationships between different materials properties and traversing this graph. Initially, propnet contains a catalog of over 100 property relationships but the hope is for this to expand significantly in the future, and contributions from the community are welcomed.