exaPD: A highly parallelizable workflow for multi-element phase diagram (PD) construction

Reliable phase diagrams rely on precise free energy calculations, which are computationally intensive. We introduce exaPD, a user-friendly workflow that enables simultaneous sampling of multiple phases across a fine mesh of temperature and composition for free energy calculations.

The package employs standard molecular dynamics (MD) and Monte Carlo (MC) sampling techniques, as implemented in the LAMMPS package. Various interatomic potentials are supported, including the neural network potentials with near ab initio accuracy. A global controller, built with Parsl, manages the MD/MC jobs to achieve massive parallelization with near ideal scalability.