ReaxFF Parametrization

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.

ParAMS: powerful parametrization toolkit

  • 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
OLED workflow tools

Organic Electronics: deposition, GFN-FF, GW

kinetic monte carlo

Reactivity: reaction discovery, kinetics


AMS Driver new features

Fermi surface, spin-orbit coupled DOS

Additional new ADF, BAND & DFTB features


Other new Amsterdam Modeling Suite functionality


We are always thankful for the collaborations, which help us speeding up the development of new functionality to drive your research. For this release, we would like to particularly thank these academic groups:

  • Woo Youn Kim (KAIST): ACE-Reaction
  • Kai Leonhard (RWTH Aachen) and Toon Verstraelen (Ghent University): EU-funded AutoCheMo project (ChemTraYzer2, ParAMS)
  • Stefan Grimme (Bonn): GFN-FF
  • Arno Förster and  Lucas Visscher (VU Amsterdam): new fast, accurate GW variants
  • Michail Stamatakis (UCL): Zacros collaboration (EU-funded ReaxPro project)

Try out AMS2022 or upgrade your license?

If you already have an annual license for our software with an automatic license – just download a new binary. To update your cluster license, contact, mentioning your user ID. If you have an older perpetual license or would like to try out new modules, contact us for an upgrade quote or an evaluation license for 2022.

Note that the 2022 release includes two new modules: ML Potentials & Force Field and Advanced Workflows (ParAMSChemTraYzer2OLED toolsmicrokinetics), which will affect license fees. Prices for 2022 are also indexed for inflation since 2018.

If you do not have any existing license, request a free trial.

Release notes of previous versions

AMS2021: Automated reaction pathways, GW, polarizable force fields,
AMS2020: Multi-layer (QM/MM), ML Potentials, G0W0, ADF-in-AMS, external electric fields for periodic systems
AMS2019.3: microkinetics, fast periodic DFTB, double hybrids, NEB, VASP interface
AMS2019.1: accelerated MD, Solvation Model 12 (SM12) for BAND, GFN-xTB, polymers with COSMO-RS
AMS2018: AMS driver for advanced PES tasks, new excitation capabilities in ADF, ReaxFF analysis and fitting
ADF Modeling Suite 2017: XCDFT, CV-DFT, X2C, periodic NEGF, 2D-TDCDFT, periodic DFTB3, DFTB fat bands, eReaxFF, NHC, MOF & COF builder, VCD analysis tools, molecule gun, Quantum ESPRESSO interface, COSMO-SAC-2016, iPy, improved ASE interface
ADF Modeling Suite 2016: CDFT, SM12, libXC interface, standard RSHs, XES with quadrupoles, TD-DFT+TB, sTDA, sTDDFT, MECP Polarization functional for semiconductor optical properties, periodic energy decomposition analysis, analytical lattice gradients, scripting with COSMO-RS, QuasiNano2015 DFTB parameters, TDDFTB gradients and FCF, ChemTrayzer, ACKS2

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