GPUMDkit is a user-friendly toolkit for the GPUMD (Graphics Processing Units Molecular Dynamics) and NEP (Neuroevolution Potential) program. It provides a set of tools to streamline the use of common scripts in GPUMD and NEP, simplifying workflows and enhancing efficiency.
Seamlessly convert between POSCAR, XYZ, CIF, and other atomic structure formats.
Generate and sample structures for NEP training.
Built-in tools for analyzing trajectories, calculating properties, and visualizing simulation outcomes.
Convert seamlessly between POSCAR, XYZ, CIF, and other formats.
Generate and sample structures for NEP training.
Guides on setting up efficient active learning loops.
Compute various properties and metrics directly.
Trajectory analysis and property extraction.
Plotting tools for MSD, RDF, PDOS, and other data.
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