Development
FreeBird.jl
FreeBird.jl is a Julia package aimed at advancing statistical thermodynamic modeling of material imperfections. It integrates lattice models and atomistic systems with various sophisticated sampling methods, including direct quadrature, Metropolis Monte Carlo, replica exchange, Wang-Landau sampling, and nested sampling, to provide comprehensive and accurate simulations.
Contributions
pymatnest
The pymatnest package is a software library for carrying out nested sampling calculations. It can be used to explore the energy landscape of different materials (both clusters and bulk materials), calculate thermodynamic variables at arbitrary temperatures, locate phase transitions, and calculate the phase diagram. It can be used with LAMMPS, and the supplied Fortran models, and both with MC and MD.
quacc
quacc (pronounced "quack" 🦆) is a flexible platform for high-throughput computational materials science and quantum chemistry built for the exascale era, maintained by the Rosen Research Group at Princeton University.