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.
All information about STACIE can be found in the documentation.
If you use STACIE in your research, please cite the following paper:
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 2025, 65 (19), 10445–10464, doi:10.1021/acs.jcim.5c01475, arXiv:2506.20438.
@article{Toraman2025, author = {G\"{o}zdenur Toraman and Dieter Fauconnier and Toon Verstraelen}, title = {STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations}, journal = {Journal of Chemical Information and Modeling}, volume = {65}, number = {19}, pages = {10445--10464}, year = {2025}, month = {sep}, url = {https://doi.org/10.1021/acs.jcim.5c01475}, doi = {10.1021/acs.jcim.5c01475}, }
STACIE is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
STACIE is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.
STACIE's documentation is located in the docs/ directory of its source tree
and files under this directory are distributed under a choice of license:
either the Creative Commons Attribution-ShareAlike 4.0 International license (CC BY-SA 4.0)
or the GNU Lesser General Public License, version 3 or later (LGPL-v3+).
The SPDX License Expression for the documentation is CC-BY-SA-4.0 OR LGPL-3.0-or-later.
You should have received a copy of the CC BY-SA 4.0 and LGPL-v3+ licenses along with the source code. If not, see:
Assuming you have Python and Pip installed, the following shell command will install STACIE in your Python environment.
python -m pip install stacie