I would like to know how to check for melting in AIMD calculation.
I find the method
pymatgen.analysis.diffusion_analyzer.get_framework_rms_plot() in Pymatgen .But I don’t know how to check for melting. What does the rms mean? How to analyze the figure created from the method mentioned above?
Here is what the doc say:
get_framework_rms_plot( plt=None , granularity=200 , matching_s=None )
Get the plot of rms framework displacement vs time. Useful for checking for melting, especially if framework atoms can move via paddle-wheel or similar mechanism (which would show up in max framework displacement but doesn’t constitute melting).
A series of AIMD calculations at different temperatures have been done. Now I would like to exclude the Data point which is melting in the AIMD simulation.
I am very grateful for any help. Thanks so much！