AMS2024 Release notes

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.

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
Qe surface pesscan 500x321

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 [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.