exa-PD: A scalable high-performance workflow for multi-element phase diagram construction

The problem is the computational bottleneck in constructing multi-element phase diagrams (PDs) due to the need for extensive free-energy sampling. Exa-PD introduces a highly parallelizable workflow using Parsl to coordinate large ensembles of LAMMPS-based molecular dynamics and Monte Carlo tasks across a fine temperature-composition mesh. Experimental evidence demonstrates strong scalability and massive parallelization, enabling efficient free-energy calculations for liquid and solid phases. This matters because it integrates with PyCalphad for CALPHAD modeling, making high-throughput multi-element PD construction feasible for materials science.