Tools

Tool	Description
GUI	Graphical User Interface
ParAMS	Train and fine-tune ML Potential, ReaxFF, DFTB
Simple Active Learning	Automatically fine-tune ML Potentials
Conformers	Generate conformer ensembles
MD Trajectory Analysis	RDF, MSD, autocorrelation functions, …
ChemTraYzer2	Rates for chemical reactions during reactive MD
OLED Deposition and Properties	Create realistic OLED morphologies
Utilities	Various utilities
Reactions Discovery	Find possible (side) reactions for molecular mixtures
ACE Reaction Network	Find reaction mechanisms from reactant to product