Knowledge of physico-chemical properties of materials that form Earth and planets under varying conditions of pressure, temperature, and redox is crucial to advance our understanding of the structure and evolution of planetary interiors. Over the last couple of decades, computation has taken an increased importance as a reliable, complementary approach in unraveling a wide range of materials properties at the relevant broad ranges of conditions. The aim of this session is to bring together the most recent computational advances (first principles to multi-scale modeling, application of machine/deep learning, high-end computing, and data visualization/analytics) in investigating the structure, thermodynamics, elasticity, defects, deformation, diffusion, silicate glasses and melts, multi-component materials, etc. We welcome contributions from all relevant areas of mineral physics, geophysics, and geochemistry.