Modules in the Amsterdam Modeling Suite

Learn more	A powerful density functional theory program for molecules, particularly strong in spectroscopy and inorganic chemistry. ADF Tutorials  •  Recent Applications
Learn more	A very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires. BAND Tutorials  •  Recent Applications
Learn more	Density Functional Tight Binding: fast approximate DFT for molecules, 1D, 2D, and 3D. DFTB module also includes fast semi-empirical MOPAC engine, also with any periodicity. DFTB Tutorials  •  Recent Applications
Learn more	Machine Learning Potential backend for PES tasks. ANI-1cxx and ANI-2x potentials. Includes ForceField (GFN-FF, Apple&P, GAFF) MLPotential Tutorial  • Apple&P Tutorial
Learn more	Reactive force field for large-scale molecular dynamics simulations with chemical reactions. Many ReaxFF force fields and analysis tools. ReaxFF Tutorials  •  Recent Applications
Learn more	Instant fluid thermodynamics from quantum mechanics and property predictions from group contributions. Includes COSMO-SAC and UNIFAC. COSMO-RS Tutorials  •  Recent Applications
Learn more	ParAMS for Parametrizing ReaxFF & DFTB is part of Advanced Workflows including tools for OLED material properties, kinetics, and reaction mapping. ParAMS Tutorials  •  OLED Workflows   •  Kinetics

Any license containing one of SCM’s own modules above will automatically include the Amsterdam Modeling Suite Core: the graphical user interface, the PLAMS python scripting environment, and the central AMS driver for complex tasks on the Potential Energy Surface. It also includes some basic force fields, builder, and analysis tools.

Additional functionality is licensed by third parties: NBO, Zacros, Apple&P parameters. Contact us for a quote (sales@scm.com).

The Amsterdam Modeling Suite is used by researchers in companies, government labs, and universities in many applications, including catalysis, polymers, batteries, and organic electronics.

Unsure about which modules may be appropriate for your research? Discuss your research question with us, or explore consulting options.

Other features of the Amsterdam Modeling Suite

The AMS Driver

The powerful AMS Driver is integrated with ADF, BAND, DFTB, MOPAC, ML Potential & Force Field, and ReaxFF modules.
It helps you explore the potential energy surface of your system for molecules as well as periodic systems, for example through

• Geometry optimizations, with or without constraints
• Advanced potential energy surface scans
• Transition state searches, reaction barrier calculations
• Equilibrium and non-equilibrium molecular dynamics simulations
• Grand-Canonical Monte Carlo
• Vibrational normal modes and phonons

All features (tasks and properties) can be applied to external programs as well.

Hybrid and multi-layer calculations

Researchers can perform a larger variety of multi-layer calculations for molecules as well as for periodic systems with the hybrid engine. Any quantum mechanics and force field-based methods can be combined in any number of layers with mechanical embedding through a subtractive scheme. Electrostatic embedding through additive QM/MM is available for 2-layer systems with ADF, BAND or DFTB as the quantum mechanical region.

Python scripting with PLAMS

For high-throughput screening and workflows, we recommend the python library for automated molecular simulations, which is easily used with the entire Amsterdam Modeling Suite.

Parameter fitting for ReaxFF and DFTB

The new ParAMS program lets you easily build training sets, and parametrize ReaxFF and DFTB with a helpful graphical user interface.
Check out the webinar to see how easy it is to (re)parametrize RaaxFF (slides)! ParAMS is part of the Advanced workflows & tools module.

Quantum ESPRESSO graphical user interface

The graphical user interface supports setting up, running, and visualizing results for the open-source periodic density functional theory code Quantum ESPRESSO (see tutorials), which uses plane-wave basis sets and pseudopotentials. The interface to Quantum ESPRESSO and the 7.0 binaries are provided at no extra charge.

VASP graphical user interface

Simple support is provided for the commercial VASP code. You need to provide your own binary and VASP license.

Kinetics and reactivity

• Set up and visualize microkinetics and kinetic Monte Carlo simulations with the kinetics module in the GUI.
• Get reaction rates and fluxes from reactive MD (ChemTraYzer2)
• Automatic PES exploration and refinement (EON), visualizing binding sites

Other useful tools

• Conformer module, including CREST (Python)
• Workflows to deposit molecules & average properties for multiscale device-level modeling