Release notes Amsterdam Modeling Suite 2023

The SCM team proudly announces our new Amsterdam Modeling Suite release, AMS2023.
We hope you enjoy the new engines added, significant speed-ups, and new powerful functionality.
Check out the webinar by our product manager Matti Hellström on new features (RecordingSlides)!

New engines: M3GNet ML potentials, ASE, QE

Improvements for Organic Electronics

Reactivity: reaction discovery, kinetics

Productivity & accuracy improvements

Other new DFT features

What’s new in different AMS2023 components

The items below link to a comprehensive list of new features for each manual.
ReaxFF users will benefit from improvements in the AMS driver, the GUI, ParAMS, and PLAMS.


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 (Korea Advanced Institute of Science & Technology): ACE-Reaction
  • Christine Aikens (Kansas State University): TD-DFT+TB gradients
  • Artur Michalak (Jagiellonian University): additional NOCV functionality
  • Mauro Stener (Trieste University): POLTDDFT analysis and improvements
  • Jochen Autschbach (University at Buffalo): CD with spin-orbit
  • Laurent Joubert (Rouen Normandy University): QTAIM additions
  • Martin Kaupp (Berlin Institute of Technology): 3D-RISM entropy
  • Kai Leonhard (RWTH Aachen) and Toon Verstraelen (Ghent University): EU-funded AutoCheMo project (ChemTraYzer2, ParAMS)
  • Stefan Grimme (Bonn University): r2SCAN-3c, CREST
  • Arno Förster and Lucas Visscher (VU University Amsterdam): BSE
  • Hannes Jónsson (University of Iceland), Michail Stamatakis (University College London), Mauro Bracconi, Matteo Maestri (Polytechnic University of Milan): EON, Zacros, and CatalyticFOAM collaboration (EU-funded ReaxPro project)

Try out AMS2023 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 2023.

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

Release notes of previous versions

AMS2022: DFTB & ReaxFF parametrization, OLED workflows (deposition, properties), GFN-FF, qsGW, faster FCF, QM/FQFμ, reaction discovery, kMC interface, COSMO-RS-PDH
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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