Free energy calculators by Bayesian-inspired nested sampling and other integration techniques
FreeBird.jl is a Julia package. Install Julia first following the instructions in the download page.
Once Julia is installed, you can install the FreeBird package from the Julia REPL with:
julia> ] # press the "]" key on your keyboard to enter the Pkg manager
pkg> add https://github.com/wexlergroup/FreeBird.jl#branch_nameTo get back to the Julia REPL, press Ctrl+C or backspace (when the REPL cursor is at the beginning of the input).
Published surface nested sampling work from Wexler group:
- Yang, M.; B. Pártay, L.; B. Wexler, R. Surface Phase Diagrams from Nested Sampling. Phys. Chem. Chem. Phys. 2024. https://doi.org/10.1039/D4CP00050A.
The nested sampling method:
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Pártay, L. B.; Csányi, G.; Bernstein, N. Nested Sampling for Materials. Eur. Phys. J. B 2021, 94 (8), 159. https://doi.org/10.1140/epjb/s10051-021-00172-1.
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Ashton, G.; Bernstein, N.; Buchner, J.; Chen, X.; Csányi, G.; Fowlie, A.; Feroz, F.; Griffiths, M.; Handley, W.; Habeck, M.; Higson, E.; Hobson, M.; Lasenby, A.; Parkinson, D.; Pártay, L. B.; Pitkin, M.; Schneider, D.; Speagle, J. S.; South, L.; Veitch, J.; Wacker, P.; Wales, D. J.; Yallup, D. Nested Sampling for Physical Scientists. Nat Rev Methods Primers 2022, 2 (1), 39. https://doi.org/10.1038/s43586-022-00121-x.