data.odac.force_field.FF_analysis

Attributes

infile

Functions

get_data(infile[, limit])
binned_average(DFT_ads, pred_err, bins)
bin_plot(ax, bins, heights, **kwargs)
get_Fig4a(raw_error_CO2, raw_error_H2O[, b, outfile])
get_Fig4b(int_DFT_CO2, err_CO2, int_DFT_H2O, err_H2O)
get_Fig4c(DFT_CO2, err_CO2[, outfile])
get_Fig4d(DFT_H2O, err_H2O[, outfile])
phys_err(DFT, FF)
chem_err(DFT, FF)

Module Contents

data.odac.force_field.FF_analysis.get_data(infile, limit=2)

data.odac.force_field.FF_analysis.binned_average(DFT_ads, pred_err, bins)

data.odac.force_field.FF_analysis.bin_plot(ax, bins, heights, **kwargs)

data.odac.force_field.FF_analysis.get_Fig4a(raw_error_CO2, raw_error_H2O, b=20, outfile='Fig5a.png')

data.odac.force_field.FF_analysis.get_Fig4b(int_DFT_CO2, err_CO2, int_DFT_H2O, err_H2O, outfile='Fig5b.png')

data.odac.force_field.FF_analysis.get_Fig4c(DFT_CO2, err_CO2, outfile='Fig5c.png')

data.odac.force_field.FF_analysis.get_Fig4d(DFT_H2O, err_H2O, outfile='Fig5d.png')

data.odac.force_field.FF_analysis.phys_err(DFT, FF)

data.odac.force_field.FF_analysis.chem_err(DFT, FF)

data.odac.force_field.FF_analysis.infile = '/storage/home/hcoda1/8/lbrabson3/p-amedford6-0/s2ef/final/data_w_oms.json'