Ensemble Analyzer: An Open-Source Python Framework for Automated Conformer Ensemble Refinement
scripts and manual intervention. We present Ensemble Analyzer (EnAn), an open-source Python framework that automates this workflow. EnAn's modular and extensible architecture integrates seamlessly with widely known calculators and allows automated generation and comparison of electronic and vibronic spectra. EnAn effectively manages the reproducible exploration of conformational spaces.
Authors
- Andrea Pellegrini (ORCID: https://orcid.org/0000-0001-5322-5949)
- Paolo Righi (ORCID: https://orcid.org/0000-0003-1419-2560)
- Michele Mancinelli (ORCID: https://orcid.org/0000-0002-8499-5265)
- Andrea Mazzanti (ORCID: https://orcid.org/0000-0003-1819-8863)
Institutions
- University of Bologna (IT)
Publication Details
- Journal
- Journal of Chemical Information and Modeling
- Published
- 2026-04-21
- DOI
- https://doi.org/10.1021/acs.jcim.6c00273
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Consorzio Interuniversitario Nazionale per la Scienza e Tecnologia dei Materiali
- Ministero dell’Istruzione, dell’Università e della Ricerca
- Università di Bologna