AMS2023 Release notes

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 (Recording, slides)!

New engines: M3GNet ML potentials, ASE, QE

  • Geometries, stress tensors, MD of almost any material with Chen and Ong’s universal graph neural network potential M3GNet-UP-2022
  • Access external codes and scripting tools with the Atomic Simulation Environment (ASE) interface for AMS and PLAMS
  • Quantum ESPRESSO 7.1 has been integrated with the AMS driver (only on Linux/Mac)
Ams2023 m3gnet

Improvements for Organic Electronics

  • Accurate excitation energies with qsGW+BSE, including spin-orbit coupling
  • Many improvements in the OLED workflows including more accurate electronic and excitonic properties and faster deposition with GPU-accelerated LAMMPS
  • Vibrational polarizabilities
Qsgw bse photosystemii

Reactivity: reaction discovery, kinetics

  • GUI support for quick reaction network discovery with ACE-Reaction
  • Promote chemical reactions with the molecular dynamics Nanoreactor
  • Improvements in PES exploration & characterization
  • Create kinetic data as input for CatalyticFOAM for reactor-scale modeling
  • Improved ChemTraYzer2 trajectory analysis: population statistics
Ams2023 ace4

Productivity & accuracy improvements

  • Faster ADF calculations
  • Python Packmol interface for generating liquid and gas mixtures
  • ASE Calculator for AMS
  • ADFCOSMORSCompoundJob and pyCRS: easy COSMO-RS python workflows
  • ParAMS: running & controlling multiple optimizers in parallel (GloMPO)
  • Conformer generation, optimization & refinement across different levels
  • Multi-stepper SCF algorithm for BAND and DFTB
  • Non-equilibrium MD (NEMD): viscosity, tribology.
  • Improved Apple&P polarizable force field parameters for ionic liquids and electrolytes (tutorial on viscosity)
  • New method to quickly predict sigma profiles based on subgraphs
  • QSPR synthetic accessibility and liquid viscosity predictions for pure compounds
Ams2023 applep viscosity

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.

  • AMS driver: central driver for MD, MC, vibrational spectra, PES exploration
  • PLAMS: powerful and flexible python interface for AMS and other atomistic modeling software
  • ParAMS: training and parametrization toolkit
  • AMSGUI: Graphical User Interface
  • ADF: molecular DFT with strong relativistic and spectroscopy capabilities
  • BAND: all-electron AO-based periodic DFT for 1D, 2D, and 3D
  • DFTB: fast, approximate DFT with Slater-Koster and xTB parametrizations
  • MLPotentials: Machine Learning potentials
  • COSMO-RS: fluid thermodynamics and other property predictions
  • New: ASE Engine, Quantum ESPRESSO Engine
  • Utilities: ChemTraYzer2-2023, Trajectory Analysis, OLED workflows
  • pyZacros for multiscale reactor modeling: see examples

Collaborations

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 AMS2024 or upgrade your license?

If you already have an annual license for our software with an automatic license – just download a new binary. If your autolicense does not work, we need to update the version number, usually done within 2 working days.
To update your cluster license, contact [email protected], 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 2024.

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