Amsterdam Modeling Suite

Advance your chemistry, materials science, and engineering research with the Amsterdam Modeling Suite.
Easy to employ yet powerful computational chemistry tools, with support from our experts.

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AMS2020

Whether you research spectroscopic properties, chemical processes, or advanced materials, we have the right tools for you. The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for computational chemistry and materials science, from quantum mechanics to fluid thermodynamics.

Try the complete Amsterdam Modeling Suite for 30 days for free. Enjoy expert technical support from our developers, also during your evaluation. Discover how the whole suite helps to advance your research, or just  license the modules you need most.
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Modules in the Amsterdam Modeling Suite


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A powerful density functional theory program for molecules, particularly strong in spectroscopy and inorganic chemistry.
ADF Tutorials  •  Recent Applications

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A very accurate periodic density functional theory program for condensed matter, including bulk, surfaces, and nanowires.
BAND Tutorials  •  Recent Applications

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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

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Machine Learning Potential backend to explore potential energy surfaces with the AMS driver. Includes ANI-1cxx and ANI-2x potentials.
MLPotential Tutorial

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Reactive force field for large-scale molecular dynamics simulations with chemical reactions. Many ReaxFF force fields and analysis tools.
ReaxFF Tutorials  •  Recent Applications

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Instant fluid thermodynamics from quantum mechanics and property predictions from group contributions. Includes COSMO-SAC and UNIFAC.
COSMO-RS Tutorials  •  Recent Applications

The Amsterdam Modeling Suite is used by researchers in companies, government labs, and universities in many different 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, and ReaxFF modules.
It helps you explore the potential energy surface of your system for molecules as well as periodic systems, for example through

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

AMS provides tools for reparametrizing ReaxFF. A generic parametrization tool (ParAMS) for ReaxFF, DFTB, and other applications is currently under development.

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 is 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.