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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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contributors
67 commits | Last commit 8 months ago

What ReaxPro wrappers can do for you

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.

Keywords
Programming language
  • Python 100%
License
</>Source code

Participating organisations

Netherlands eScience Center
Fraunhofer Institute for Mechanics of Materials

Contributors

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 9 months ago
Finished

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pyZacros

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A Python library to handle Kinetic Monte Carlo codes.

Updated 23 months ago
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