STACIE stands for the STable AutoCorrelation Integral Estimator. It is a Python package for post-processing molecular dynamics simulations, but it can also be used for more general analysis of time-correlated data. Typical applications include estimating transport properties, uncertainties of averages over time-correlated data, and analysis of characteristic timescales.
All information about STACIE can be found in the Documentation.
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.
You should have received a copy of the GNU Lesser General Public License along with this program. If not, see https://www.gnu.org/licenses/.
STACIE's documentation is distributed under the Creative Commons CC BY-SA 4.0 license.
If you use STACIE in your research, please cite the following paper:
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.
@article{Toraman2025, title = {STable AutoCorrelation Integral Estimator (STACIE): Robust and accurate transport properties from molecular dynamics simulations}, url = {https://arxiv.org/abs/2506.20438}, doi = {10.48550/arXiv.2506.20438}, publisher = {arXiv}, author = {G\"{o}zdenur Toraman and Dieter Fauconnier and Toon Verstraelen}, year = {2025}, month = {jun} }
Assuming you have Python and Pip installed, the following shell command will install STACIE in your Python environment.
python -m pip install stacie