/tools/reax_tools
reax_tools
tgraphite/reax_tools
74 stars5 forksPythonAdded February 4, 2026
summary
ReaxTools is a high-performance post-processing code designed for analyzing ReaxFF and AIMD trajectories using graph theory. It facilitates the analysis of molecular dynamics simulations, making it a valuable tool for researchers in computational chemistry.
description
A high performace ReaxFF/AIMD trajectory analysis tool based on graph theory.
topics
computational-chemistrygraph-algorithmsmolecular-dynamicsreaxffpost-process
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