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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.

contributors

67 commitsLast commit ≈ 24 months ago1 star1 fork

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.