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New in Amsterdam Modeling Suite AMS 2022

The new ParAMS functionality in AMS 2022 lets you easily parametrize ReaxFF and DFTB with a helpful graphical user interface. Version 2022 also offers many other new features and improvements, mainly centered around catalysis (reactivity) and organic electronics.

ParAMS: powerful parametrization toolkit

With parametrized models, such as ReaxFF and DFTB you can simulate larger systems for longer timescales. Sometimes the available parameters may be inaccurate or lacking for your system. Reparametrizing ReaxFF and DFTB models is complex, but ParAMS is here to help! ParAMS is a powerful and user-friendly toolkit with graphical user interface and command-line tools.

  • Easily import, build, and visualize training data sets
  • Use data from AMS, VASP, Quantum ESPRESSO, and experiments
  • Properties: energies, forces, geometry, stress tensors, charges, PES scans for bonds, angles, dihedrals, lattices
  • Use a validation set to prevent overfitting
  • Parametrize DFTB and ReaxFF parameters
  • Submit training jobs to remote machines from the GUI
  • GUI tutorials for DFTB and ReaxFF parametrization
AMS 2022: ParAMS

Organic Electronics: deposition, GFN-FF, GW

AMS 2022: Organic Electronics

Reactivity: reaction discovery, kinetics

AMS 2022: Kinetic Monte-Carlo

AMS Driver new features

Additional new ADF, BAND & DFTB features

AMS 2022

Other new Amsterdam Modeling Suite functionality

AMS 2022