Ensemble Analyzer

Scientific Background

  • Theoretical Background

User Guide

  • Installation and Setup
  • Analysis Workflow
  • CLI Tools Reference
  • Protocol Configuration Guide
  • CLI Tools Reference

Tutorial and Examples

  • Quickstart
  • Example 1: Multi-Level Ensemble Refinement
  • Example 2: VCD and ECD Spectra Simulation
  • Example 3: Singlet-Triplet Energy Gap (ΔE S→T)
  • Example 4: Transition State Ensemble Refinement

API Reference

  • API Reference
Ensemble Analyzer
  • Overview: module code

All modules for which code is available

  • ensemble_analyzer._clustering.cluster_config
  • ensemble_analyzer._logger.formatter
  • ensemble_analyzer._spectral.compare
  • ensemble_analyzer._spectral.graph_default
  • ensemble_analyzer.cli.check_setup
  • ensemble_analyzer.cli.get_av_energy
  • ensemble_analyzer.cli.pickle_editor.cli
  • ensemble_analyzer.cli.pickle_editor.core
  • ensemble_analyzer.cli.pickle_editor.tui
  • ensemble_analyzer.cli.regraph
  • ensemble_analyzer.constants
  • ensemble_analyzer.io_utils
  • ensemble_analyzer.launch
  • ensemble_analyzer.rrho

© Copyright 2026, Andrea Pellegrini, Paolo Righi, Andrea Mazzanti, Michele Mancinelli.

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