📝 SummarXiv

Abstract

We present $\texttt{FreeBird.jl}$, an extensible Julia-based platform for computational studies of phase equilibria at generic interfaces. The package supports a range of system configurations, from atomistic solid surfaces to coarse-grained lattice$-$gas models, with energies evaluated using classical interatomic potentials or lattice Hamiltonians. Both atomistic and lattice systems accommodate single- or multi-component mixtures with flexibly definable surface and lattice geometries. Implemented sampling algorithms include nested sampling, Wang$-$Landau sampling, Metropolis Monte Carlo, and, for tractable lattice systems, exact enumeration. Leveraging Julia's type hierarchies and multiple dispatch, $\texttt{FreeBird.jl}$ provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, $\texttt{FreeBird.jl}$ offers a versatile framework for exploring the thermodynamics of interfacial phenomena.