Using an initial trial-and-error approach, and later thermodynamic arguments, we designed an objective function that minimizes the deviation between the experimental and simulated residual Gibbs free energy surface while regularizing the first and second derivatives of the Gibbs free energy surface as a function of T and P . Specifically, including properties derived from first derivative and second derivative of Gibbs energy as constraints ensures large changes in the slopes the Summit supercomputer, which is supported by the National Science Foundation (awards ACI-1532235 and ACI-1532236), the University of Colorado Boulder, and Colorado State University.