pyZacros
PY
A Python library to handle Kinetic Monte Carlo codes.
Updated 34 months ago
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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
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.
License
Participating organisations
Contributors
Contact person
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