PALLAS: Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory

Overview

Pallas is an automated method designed to efficiently find transition pathways for crystalline systems. By integrating several key modules, Pallas explores the potential energy surface (PES) and constructs fully connected transition pathway networks. The method leverages configurational distance metrics, multi-objective particle swarm optimization (MOPSO), and graph algorithms to optimize pathway discovery.