The main goal of the present project is to improve the fundamental understanding of materials properties based on the principles of quantum mechanics, and to provide this expertise to applied materials science, adjacent scientific disciplines, and industry. Therefore, the expected scientific output is of multidisciplinary relevance. The aim of the project is to reveal physics on the atomic level, which is largely responsible for the novel properties of modern materials and the vital processes taking place in real condensed matter systems. The importance of the research we will conduct lies in its potential to lead to new possibilities in improving materials performance and discovering qualitatively new materials required by rapid technological progress. Particular subprojects included in the proposal are the application of our theoretical methods and machine-learned interatomic potentials to dynamically disordered materials, which are highly promising as solid electrolytes and barocalorics ; finite-temperature studies of defect physics in mixed halide perovskites for optoelectronic applications ; and large-scale, first-principles crystal structure discovery. Utilizing a novel evolutionary algorithm, this final subproject targets complex metastable phases in energy materials and high-pressure regimes where surrogate models lack transferability, necessitating direct GPU-accelerated evaluation.