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ReaxPro wrappers

This repository is a collection of wrappers used in the ReaxPro project. It holds wrappers for the Amsterdam Modeling Suite (AMS) and Zacros.

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Description

This is a bundle of middle-layer mapping functions to facilitate chemistry workflows for heterogeneous catalytic simulations. It links the syntactic chemistry engines with the semantic ontology EMMO.

Logo of ReaxPro wrappers
Keywords
Chemistry
Multiscale modeling
Multi-scale & multi model simulations
Programming language
  • Python 100%
License
</>Source code

Participating organisations

Netherlands eScience Center
Fraunhofer Institute for Mechanics of Materials

Contributors

Pablo Lopez-Tarifa
Pablo Lopez-Tarifa
Programme Manager
Netherlands eScience Center
MB
Matthias Büschelberger
Research Software Developer
Fraunhofer Institute for Mechanics of Materials IWM

Related projects

ReaxPro H2020

Software Platform for Multiscale Modelling of Reactive Materials and Processes

Updated 4 months ago
Finished

Related software

pyZacros

PY

A Python library to handle Kinetic Monte Carlo codes.

Updated 35 months ago
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