New in Amsterdam Modeling Suite AMS 2026

ML Potentials: Coverage and Performance

New model families  (eSEN, MACE, UMA), trained on large datasets, extend the applicability of ML potentials while improving efficiency and accuracy in AMS 2026.

Extended coverage includes:

• Charged and magnetic molecules
• Biomolecules and polymers
• Metal complexes and catalytic interfaces
• MOFs and molecular crystals
• Inorganic materials

Performance improvements:

• Near chemical accuracy for many applications
• Optimized performance on GPUs
• Benchmarked  and documented models
• Easy install via package manager

These capabilities support a range of workflows, including:

• Conformer screening
• Preoptimization
• Thermochemistry  and reactivity  studies
• Active learning  (including MACE and M3GNet fine-tuning)

ADF

In AMS 2026, new functionality has been added to ADF to support a wider range of electronic structure and spectroscopic applications:

• GW with FQ (Fμ) embedding (polarizable)
• wFQ for plasmonic spectroscopies (surface-enhanced Raman scattering)
• Solvation Model 12 (SM12) analytical gradients
• Frozen-core  approximation with LibXC
• ROKS-TDA  and ROKS-TDA-SOC  now include spin-flip-down excited states (improved description of unpaired electrons in TDDFT with Spin-orbit coupling)
• Excited-state geometry optimizations for open-shell TD-DFT+TB
• NMR chemical shielding  with LibXC and range-separated XC functionals

OLED and Multiscale Workflows

Updates to OLED workflows  in AMS 2026 improve integration with OLED device modeling (Bumblebee ) and analysis capabilities:

• NEW Bumblebee GUI & integration into OLED workflows
• Improved communication with Bumblebee
• Expanded analysis of transient behavior
• Support for exciton profiles, quenching, recombination, and degradation

Graphical User Interface

In AMS 20226, the GUI has been updated to simplify model setup and system construction:

• New structure builders  (nanoparticles, nanotubes, micro-solvation)
• More compact and streamlined menus
• Improvements to AMSview and visualization tools

These updates to the Graphical User Interface in AMS 2026 aim to make common tasks more efficient while maintaining flexibility.

COSMO-RS

In version 2026 of COSMO-RS, new tools have been introduced for modeling complex mixtures:

• Liquid–liquid equilibrium  solver for identifying tie lines
• Stability testing for miscibility and phase separation
• Support for multi-component systems
• Integration with Python workflows for phase behavior analysis

AMS Driver & MD

The AMS driver has been updated for AMS 2026 to provide more control and robustness in simulations:

• Fast, rigid PES scans  (“non-optimizing mode”) without relaxing other degrees of freedom
• Inclusion of Gibbs free energy in PES exploration

The molecular dynamics (MD) driver has also been improved in version 2026:

• Stability detection
• Smaller engine files  and performance optimizations
• Advanced SHAKE constraints
• More flexible reflective boundary conditions
• Use AMS MD with InfRETIS path sampling

VASP Integration

VASP 6.4 is now supported as an external engine within AMS 2026  (not included in the Amsterdam Modeling Suite), enabling closer integration between workflows:

• Improved compatibility with AMS scripting and automation
• Support for active learning workflows
• Consistent output formats within AMS
• Expanded examples and tutorials

This integration supports materials modeling workflows within a unified environment.

Python Examples and Scripting

The Python ecosystem has been expanded in AMS 2026 to improve usability and reproducibility.

AMS 2026 offers a richer and more structured example library :

• Reusable examples across engines and applications (ADF, COSMO-RS, Batteries, etc.)
• Easier transition from GUI workflows to Python-based automation

Additional improvements to AMS 2026 include:

• More accessible AMSPython scripting for a wide range of users
• Support for automated and programmatic workflows
• Compatibility with LLM-assisted scripting approaches