Authors
Ray Yang, Junchi Chen, Douglas Thibodeaux, Robert B Wexler
Published in
Journal of chemical theory and computation. Oct 20, 2025. Epub Oct 20, 2025.
Abstract
We present 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 multicomponent 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, FreeBird.jl provides a modular interface that allows seamless integration of system definitions, energy evaluators, and sampling schemes. Designed for flexibility, extensibility, and performance, FreeBird.jl offers a versatile framework for exploring the thermodynamics of interfacial phenomena.
PMID:
41115179
Bibliographic data and abstract were imported from PubMed on 21 Oct 2025.
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