Welcome to STACIE’s Documentation

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.

STACIE is developed in the context of a collaboration between the Center for Molecular Modeling and the tribology group of Labo Soete at Ghent University. STACIE is open-source software (LGPL-v3 license) and is available on GitHub and PyPI.

This online documentation provides practical instructions on how to use STACIE, as well as the theoretical background needed to understand what STACIE computes and how it works. We also provide a PDF version of the documentation.

Please cite the following in any publication that relies on STACIE:

Gözdenur Toraman, Dieter Fauconnier, and Toon Verstraelen “STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations” Journal of Chemical Information and Modeling Article ASAP, 2025, doi:10.1021/acs.jcim.5c01475, arXiv:2506.20438.

A follow-up paper is nearly completed that will describe in detail the calculation of shear viscosity with STACIE:

Toraman, G.; Fauconnier, D.; Verstraelen, T. “Reliable Viscosity Calculation from High-Pressure Equilibrium Molecular Dynamics: Case Study of 2,2,4-Trimethylhexane.”, in preparation.

In addition, we are preparing another follow-up paper showing how to estimate diffusion coefficients with proper uncertainty quantification using STACIE, which is currently not fully documented yet.

Copy-pasteable citation records in various formats are provided in How to Cite.