Data-driven relationship of atomic structure and physical properties as the holistic view on the materials science fundamentals

Abstract

The fundamental relationship of the atomic structure (represented by its atomic property parameters, APPs) and its physical properties of a specific inorganic substance can be realized in the bottom-up data-centric and the top-down knowledge physics-centric ways. Nowadays these two approaches compete and enhance one another qualitatively and quantitatively. We present our own holistic method and implementation, based on the PAULING FILE peer-reviewed inorganic substances database, the world largest materials database containing under one shelter crystallographic structures, phase diagrams and large variety of physical properties of single-phase inorganic substances. In addition we present generated machine-learning data, as well as simulated DFT physics-centered data, which are in close connection and comparison with the PAULING FILE peer-reviewed reference data.