energy

Energy Versus Ecut Plot Plugin

The energy_versus_ecut_plot plugin provides a specialized tool to examine the relationship between the Ecut parameter and energy values reported for a number of simulation datasets. This plugin expects the user to specify a list of UR XML documents by their UUID. These documents can be partitioned into one or more datasets of equal size which will be grouped in the resulting tables and plot. For example, if the comma separated list of UUIDs contains 20 documents and the user specifies 2 datasets then each group of 10 simulations form a dataset.

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