Julia script to evaluate the structural indicator Ψ (defined in Foffi & Sciortino, J. Phys. Chem. B 2023, 127, 1, 378–386).

After setting up a working Julia environment, install the required dependencies DelimitedFiles and LightGraphs

import Pkg
Pkg.add("DelimitedFiles")
Pkg.add("LightGraphs")

Download the sample data files links.dat and distances.dat and the script psi.jl to the same directory. It will then be sufficient to run (from the Julia REPL)

include("psi.jl")

to reproduce the results in psi.dat.

To evaluate Ψ for your own dataset, just process it to match the form of distances.dat and links.dat, save it to file with your desired names and then use the function calc_Ψ. The evaluation is extremely simple and can be analyzed from the psi.jl script.

If you use this script as a basis for your work including the structural indicator Ψ, please cite our publication

Foffi, R. and Sciortino, F., "Correlated Fluctuations of Structural Indicators Close to The Liquid-Liquid Transition in Supercooled Water", J. Phys. Chem. B 2023, 127, 1, 378–386)

Open Access: https://doi.org/10.1021/acs.jpcb.2c07169

For any further inquiry, feel free to contact me at [email protected]