Configuration sampling in multi-component multi-sublattice systems enabled by ab Initio Configuration Sampling Toolkit (abICS)

Abstract

Simulation of the intermediate levels of disorder found in multi-component multi-sublattice systems in various functional materials is a challenging issue, even for state-of-the-art methodologies based on first-principles calculation. Here, we introduce our open-source package ab Initio Configuration Sampling Toolkit (abICS), which combines high-throughput first-principles calculations, machine learning, and parallel extended ensemble sampling in an active learning setting to enable such simulations. The theoretical background is reviewed in some detail followed by brief notes on usage of the software. In addition, our recent applications of abICS to multi-component ionic systems and their interfaces for energy applications are reviewed as demonstration of the power of this approach.