pyqmmm.qm.energy_plotly

Creates an energy profile for a TeraChem constrained geometry scan.

Functions

get_opt_energies(file_name)	Loop through the file, collect optimized energies.
get_relative_energies(energy_list)	Convert energies to relative energies
get_scatter_plot(energy_list, out_name, ...)	Generate a scatterplot to help quickly vizualize the data.
pes_plotter()	Generates the PES plot using the extracted data.
plotly_styling()	Set lab styling preferences for plotly.
references(name)	Stores user defined variables.