Advanced Workflows & Tools

Bootstrap your materials & process optimization
chemical reactivity tools, kinetics,
multiscale workflows, and parametrization tools

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Advanced Workflows

Streamlined computational chemistry workflows

The advanced workflows and tools module of the Amsterdam Modeling Suite includes ready-to-use and customizable multiscale workflows to optimize materials & processes. Two main application areas include catalysis and organic electronics, where we have worked with partners (ReaxPro EU consortium, Simbeyond MIT project) to develop integrated multiscale computational modeling workflows.


We provide an integrated workflow from the atomistic to reactor-scale, spanning reaction discovery at the atomistic level, kinetics, and computational fluid dynamics (CFD).
Researchers have also successfully integrated output from automatic reaction rates from reactive molecular dynamics runs with their local CFD codes.

Organic Electronics

So you can optimize your OLED devices from atomistic to the device level, we provide OLED workflow tools to deposit different (doped) layers, and automatically extract charge transfer and excitation properties in a format that can be used with Simbeyond’s simulation methods to calculate I-V curves, efficiency, and optical properties.

Deposition of mCP
Multi-scale reactor modeling



The Advanced Workflows module includes the tools mentioned above. To utilize these most efficiently, you may want to combine them with other modules in the Amsterdam Modeling Suite:

  • To fit ReaxFF or DFTB parameters with ParAMS, you also need a ReaxFF (DFTB) license. For building training data with DFT, an ADF and BAND license will be useful.
  • The OLED workflow scripts use ADF and DFTB.
  • ChemTraYzer2 is used most often with ReaxFF
  • For pyZacros you will need a Zacros license