A package that organizes compositions written as strings into pandas.DataFrames, or conversely, generates compositions from mixing ratios by using only numpy
and pandas
.
It works well with ternary_diagram (This makes it easy to generate beautiful ternary diagram.). Please check it out.
pip install element-recognition
If you want to know in details, see example.
from element_recognition import get_ratio, make_compositions
This is a function that returns a pandas.DataFrame of mixing ratios given a compound and a raw material.
get_ratio(products = ['Li2La2TiO6'], materials = ['Li2O', 'La2O3', 'TiO2'])
Li2O La2O3 TiO2
Li2La2TiO6 1.0 1.0 1.0
This function returns the composition formula and the amount of all elements contained as a pandas.DataFrame by giving the raw materials and the mixing ratio.
make_compositions(materials = ['Li2O', 'La2O3', 'TiO2'], ratio = [[1, 2, 3]])
H He Li Be B C N O F Ne Na Mg Al Si P ... Rf Db Sg Bh Hs Mt Ds Rg Cn Nh Fl Mc Lv Ts Og
Li2Ti3La4O13 0.0 0.0 2.0 0.0 0.0 0.0 0.0 13.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ... 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0
see LICENSE.