Spectral Map Implementation

Used in the following publications: T. Gökdemir, J. RydzewskiMachine Learning of Slow Collective Variables and Enhanced Sampling via Spatial Techniques Chem. Phys. Rev. 6, 011304 (2025)Special Collection: AI and Machine Learning in Chemical and Materials Sciencedoi:10.1063/5.0245177 / arXiv:2412.20868 J. RydzewskiSpectral Map for Slow Collective Variables, Markovian Dynamics, and Transition State EnsemblesJ. Chem. Theory Comput. 20, 7775 (2024)Special Issue: Machine Learning and Statistical Mechanics: Shared Synergies for Next Generation of Chemical Theory and Computationdoi:10.1021/acs.jctc.4c00428 / arXiv:2409.06428 J. Rydzewski, T. GökdemirLearning Markovian Dynamics with Spectral MapsJ. Chem. Phys. 160, 091102 (2024)doi:10.1063/5.0189241 / arXiv:2311.16411 / Zenodo:10678142 / plumID:24.005 J. RydzewskiSpectral Map: Embedding Slow Kinetics in Collective VariablesJ. Phys. Chem. Lett. 14, 5216 (2023)DOI:10.1021/acs.jpclett.3c01101 / arXiv:2404.01809