New in Amsterdam Modeling Suite AMS 2025

The Amsterdam Modeling Suite 2025 extends its functionality with new workflows for accelerated OLED design, broader support for a range of machine learning potentials, and the introduction of periodic IR and Raman spectroscopy for materials analysis.

OLED Device Modeling & Organic Electronics

• Bumblebee 2025  – OLED Device Modeling beyond the 1D drift-diffusion model
  • Advanced OLED Modeling : Explicit 3D morphologies, Molecular disorder and complex host-guest distributions, Layer interfaces and Exciplex materials
  • Comprehensive Process & Interaction Analysis: Multiresonant TADF emitters, Hyperfluorescence, Exciton Annihilation, Polaron Quenching and Triplet Harvesting
  • Optical Outcoupling for Light Management
  • 10-50x faster than standard kinetic Monte Carlo
  • Experimental or modeled input parameters
• Much faster Multiscale OLED Workflow  via AMS
  • Bumblebee input parameters from scratch
  • Speedup: 5x faster
  • GPU support via LAMMPS
• ADF
  • ROKS-TDA excited states  for open shell molecules with well-defined spin
  • Accurate ionization potentials : New vertex correction beyond GW
  • Exciton transfer integrals with ROSE  or Fragment Orbital Constrained DFT (FOCDFT )
  • Charge transfer integrals with FOCDFT

New Machine Learning Potentials

• Latest Machine Learning Potentials
  • Instructions for how to run CHGNet, FairChem, MACE, MatterSim, ORB, and many more  via AMS
  • ASE calculators from any Python environment

New GUI Features

• Better Packmol Builder
  • Much improved usability
  • Easily pack by density, mole fraction, and more
• Support for Jupyter Notebooks in AMSjobs
• Faster startup

IR, Raman, Work Function, and Phonons with Quantum ESPRESSO

• IR and Raman spectra
• Work functions for surfaces
• Phonon band structures and thermodynamic properties

All-around improvements

• Updated Grimme’s D3 and D4 dispersion correction , now also available for actinides
• Broader range of exchange-correlation functionals: Libxc 7.0.0 , LAK metaGGA  for accurate band gaps and energies
• Improved prediction of fluid thermodynamic properties and phase equilibria for associating fluids via COSMO-SAC DHB-MESP
• Full unscreened hybrids  (like PBE0, B3PW) for band gaps