Software
Group-Developed Software
FreeBird.jl
FreeBird.jl is a Julia package for statistical thermodynamic modeling of defects in materials. It supports lattice and atomistic models and implements direct quadrature, Metropolis Monte Carlo, replica exchange, Wang–Landau sampling, and nested sampling.
Contributions to Other Software Projects
pymatnest
pymatnest is a library for nested-sampling calculations on clusters and bulk materials. It calculates thermodynamic variables across temperatures, locates phase transitions, and determines phase diagrams. Calculations can use LAMMPS or the supplied Fortran models and either Monte Carlo or molecular dynamics sampling.
quacc
quacc is a software package for high-throughput computational materials science and quantum chemistry. The Rosen Research Group at Princeton University maintains the package.