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Extension to the PYTIM package for network analysis of hydrogen Fluoride

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elija-feigl/pytim-ext-networkHF

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Extension on th PYTIM package (https://github.com/Marcello-Sega/pytim). Determining network structure of liquid HF and similar liquids by identification of linear chains, linear segments of a branched structure and cycles. The number of monomers, terminal molecules of chains, and branching point and the number of bonds per molecule are determined. Connectivity is defined by a geometric cutoff criterion.

The code is organized such that it mimics the structure of a PYTIM Observable.

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Extension to the PYTIM package for network analysis of hydrogen Fluoride

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