Release notes Amsterdam Modeling Suite 2024

The SCM team proudly announces AMS2024!

We hope you enjoy the powerful new functionality: on-the-fly machine learning potentials, reaction discovery, and Quantum ESPRESSO as an AMS engine.

on the fly ML potentials

Train your own machine learning potential

  • Train custom M3GNet ML potentials with ParAMS
    • Fine-tune the universal M3GNet potential for your chemistry
    • Committee models for uncertainty estimation
  • Simple active learning workflow
    • Set up any MD simulation and reference engine
    • Generate training data and retrain the model on-the-fly
  • AIMNet2: new pre-trained ML model suitable for molecules and ions
    • Non-metallic elements
    • Very good for generating or ranking conformers

Quantum ESPRESSO as an AMS engine

  • Use the plane-wave DFT program Quantum ESPRESSO as an AMS engine to
    • explore the potential energy surface with the AMS Driver, or
    • train ML potentials, ReaxFF, or DFTB with ParAMS
  • New reliable pseudopotential libraries
    • Standard Solid-State Pseudopotentials (SSSP) enabled by default
  • Standalone QE no longer supported in AMSinput

Reactions discovery and reactivity

GUI improvements in AMS2024

  • AMSinput
    • Export to PLAMS: save as a Python script that you can easily customize
    • Improved support for importing run scripts
    • Import multiple molecules from files or SMILES
  • AMSview
    • Visualize fields along a line + integrate perpendicular
    • Powder X-ray diffraction (PXRD)
  • AMSmovie: visualize uncertainties computed by ML potentials during MD
  • …. and much more

Other new features in AMS2024

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, 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.

Release notes of previous versions

AMS2023: M3GNet, ASE-Engine, ACE-Reaction, Nanoreactor, kinetic data for CatalyticFOAM, pyCRS, GloMPO, Multi-stepper SCF, NEMD, qsGW+BSE, TASKCC, r2SCAN-3c(STO), sigma-functional, ROKS, 3D-RISM, SOC-CD, TD-DFT+TB gradients, new analysis options, MP2, RPA, GW for 0D in BAND
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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