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STable AutoCorrelation Integral Estimator (STACIE)

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STACIE is a Python package and algorithm that computes time integrals of autocorrelation functions. It is primarily designed for post-processing molecular dynamics simulations. However, it can also be used for more general analysis of time-correlated data. Typical applications include estimating transport properties and the uncertainty of averages over time-correlated data, as well as analyzing characteristic timescales.

Documentation | https://molmod.github.io/stacie

Git repository | https://github.com/molmod/stacie

How to cite | G. Toraman, D. Fauconnier, T. Verstraelen. "STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations J. Chem. Inf. Model. 2025, https://doi.org/10.1021/acs.jcim.5c01475

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