transition-states
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
End-to-end Reaction-Path Modeling from PDB Structures Using Machine-Learning Interatomic Potentials
Machine‑Learning / Molecular‑Mechanics (ML/MM) hybrid calculator and CLI toolset for Mechanistic Investigation of Enzymatic Reactions.
Restricted-Step Image Rational Function Optimisation (RS-I-RFO) as an ASE Optimizer subclass
