STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations.

ABSTRACT: STACIE (STable AutoCorrelation Integral Estimator) is a novel algorithm and Python package that delivers robust, uncertainty-aware estimates of autocorrelation integrals from time-correlated data. While its primary application is deriving transport properties from equilibrium molecular dynamics simulations, STACIE is equally applicable to time-correlated data in other scientific fields. A key feature of STACIE is its ability to provide robust and accurate estimates without requiring manual adjustment of hyperparameters. Additionally, one can follow a simple protocol to prepare sufficient simulation data to achieve a desired relative error of the transport property. We demonstrate its application by estimating the ionic electrical conductivity of a NaCl-water electrolyte solution. We also p

SUBMITTER: Toraman G 

PROVIDER: S-EPMC12529779 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature