Graphical user interface for an easy and reliable construction of input files to CP2K
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DOI: 10.1007/s00894-019-3987-6
Abstract: Creating input files to atomistic simulations and quantum chemical calculations in the CP2K software package can be a challenge. Here, we present a new graphical user interface to reduce the complexity of the work needed… read more here.
Keywords: graphical user; user interface; input files; input ... See more keywords