Welcome to STACIE’s Documentation

STACIE is a STable AutoCorrelation Integral Estimator.

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, T.; Fauconnier, D.; Verstraelen, T. “STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations” arXiv 2025, arXiv:2506.20438.

This manuscript has been submitted to The Journal of Chemical Information and Modeling and the citation records will be updated when appropriate.

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

Gözdenur, T.; 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.