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