Streamlined computational chemistry workflows

The Advanced Workflows module of the Amsterdam Modeling Suite includes ready-to-use multiscale workflows and tools to optimize materials and processes. Two main application areas include catalysis and organic electronics.

Catalysis

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

To help you optimize your OLED devices from atomistic to the device level, we provide OLED workflows to deposit different (doped) layers, and automatically extract charge transfer and excitation properties in a format that can be used with Bumblebee to calculate I-V curves, efficiency, and optical properties.

• ParAMS graphical and python parametrization tools for Machine Learning potentials, ReaxFF and DFTB
• OLED workflows to deposit organic electronics and calculate properties, including a precalculated database of common organic OLED materials
• pyZacros, python interface to kinetic Monte Carlo code Zacros
• microkinetics
• Automatic reaction rates & network from reactive MD with ChemTraYzer2 
• Reaction discovery tools: ACE-Reaction, Reactmap

The kinetic Monte Carlo codes Zacros (2D, catalysis) and Bumblebee (3D, OLEDs, OFETs and OPVs) are not included in the Advanced Workflows, and are licensed separately – contact us for a quote.

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 Machine Learning Potentials, ReaxFF or DFTB parameters with ParAMS, you also need a Machine Learning Potentials, ReaxFF  or DFTB license.
• For building training data with DFT, an ADF and BAND license will be useful.
• The OLED workflows use ADF and DFTB.
• ChemTraYzer2 is used most often with ReaxFF
• For pyZacros you will need a Zacros license