Amsterdam Modeling Suite

Modules

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  ADF

  ADF (Amsterdam Density Functional) is a computational chemistry program designed to perform density functional theory calculations for molecular systems. It allows scientists to analyze electronic structure, molecular orbitals, reaction energies, and spectroscopic properties.

   

  ADF is widely used in academic research and industrial R&D for studying catalysis, materials, molecular spectroscopy, and chemical reactivity.

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  BAND

  Study surfaces and bulk materials with full quantum precision. Predict reactions, mechanical, optical and electronic properties to help discover new and improved materials.

   

  BAND, the accurate periodic density functional theory (DFT) code of the Amsterdam Modeling Suite shares many powerful features with molecular DFT code ADF. Using atomic orbitals for periodic DFT calculations has many advantages over plane waves like a proper treatment of surfaces, efficient computations of sparse matter, and more direct and detailed analysis methods.

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  COSMO-RS

  Quick physical property predictions, thermodynamic properties in solution, and solvent screening. The COnductor-like Screening MOdel for Realistic Solvents calculates thermodynamic properties of fluids and solutions based on quantum mechanical data. Properties from COSMO-RS have predictive power outside the parametrization set, as opposed to empirical models (e.g. UNIFAC).

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  DFTB

  Density-Functional based Tight-Binding (DFTB) allows to perform calculations of large systems over long timescales even on a desktop computer. Relatively accurate results are obtained at a fraction of the cost of density functional theory (DFT) by using pre-calculated parameters, a minimal basis, and including only nearest-neighbor interactions. Long-range interactions are described with empirical dispersion corrections, while third-order corrections accurately handle charged systems. With full integration into the AMS driver, the DFTB module can be combined with all AMS-driver functionality, e.g. Molecular Dynamics, Monte Carlo or PES exploration.

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  ReaxFF

  A fast, atomistic potential for studying reactions (bond breaking and forming) in complex chemical mixtures totaling hundreds of thousands of atoms.

   

  With the specialized atomistic potential in the reactive force field (ReaxFF) you can model chemical reactions in large-scale systems. In collaboration with the van Duin group, SCM has parallelized and significantly optimized the original ReaxFF code. Reactions in complex materials and chemical mixtures totaling hundreds of thousands of atoms can now be modeled on a modern desktop computer.

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  MLP & FF

  MLP: Machine learning potentials, based on for example neural networks or Gaussian process regression, can provide very accurate descriptions of chemical systems at a very low computational cost. Machine learning potentials are fitted (trained, parameterized) to reproduce reference data, typically calculated using an ab initio or DFT method.

   

  FF: A selection of approximate, but fast classical force fields. Including models with fixed partial charges, as well as polarizable models. The polarizable force field GFN-FF by Spicher and Grimme is an automated, polarizable Force Field for most of the periodic table. It combines speed with near quantum accuracy. Non polarizable force fields include the universal force field UFF, Amber95, Tripos 5.2 and GAFF. All force fields are supported by the GUI for both setup, execution and analysis of results.

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  Bumblebee

  Bumblebee is a simulation tool used to model the long-term behavior of OLED materials by tracking the diffusion of carriers, molecular emissions and device degradation over time. It helps researchers understand how defects form, how materials age, and how charge carriers move within OLED layers, crucial for improving device efficiency and lifespan.

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  Zacros

  Zacros is a powerful Kinetic Monte Carlo software package for simulating molecular phenomena on catalytic surfaces. It allows for dynamic modelling of adsorption, desorption, surface diffusion, and reaction processes on heterogeneous catalysts.

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  Apple&P parameters

  APPLE&P is a polarizable forcefield suitable for many electrolytes and polymers.