Overview

Goals and principles

Quick example

Visualize octet binaries:

import pandas as pd
from nomad_lab_visualizer import Visualizer

Load the data:

df = pd.read_pickle('examples/octet_binaries/df')

regr_line_coefs = [0.11425013108281612, -1.48249992475763]
intercept = -0.1447151781886926

Define the features for the plots:

features = ['((|IP_B  - EA_B |) / (r_p_A^2))', '((|r_s_A - r_p_B|) / exp(r_s_A))']

Finally display the visualizer:

visualizer = Visualizer(
    df,
    features,
    features,
    target="Classification",
    #   path_to_structures='./octet_binaries/structures',
    regr_line_coefs=[regr_line_coefs, intercept],
    smart_fract=True,
    convex_hull=True,
)
visualizer.show()

Details of the features

• fractional data

• convex hull

• molecular visualiser

Citation