The current researches were reviewed on the thermodynamic calculations and computer design phase diagrams of binary and multicomponent inorganic systems. Mathematical apparatus for solving direct and inverse problems of thermodynamics of phase equilibrium was analyzed. Calculation methods have been approbated on a large number of metal, semiconductor, oxide and salt systems. The works on 3D modeling of phase diagrams and thermodynamic functions, calculation of phase equilibria for alloy nanoparticle in contact with a solid nanowire have been analyzed. The works on the calculation of phase diagrams based on first-principles have been reviewed.