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import numpy as np
from ase import Atoms
def ptable(spacing=2.5):
"""Generates the periodic table as an Atoms oobject to help with visualizing
rendering and color palette settings."""
# generates column, row positions for each element
zmax = 118
z_values = np.arange(1, zmax + 1) # z is atomic number not, position
positions = np.zeros((len(z_values), 3))
x, y = 1, 1 # column, row , initial coordinates for Hydrogen
for z in z_values:
if z == 2: # right align He
x += 16
if z == 5 or z == 13: # right align B and Al
x += 10
if z == 57 or z == 89: # down shift lanthanides and actinides
y += 3
if z == 72 or z == 104: # up/left shift last two transistion metal rows
y -= 3
x -= 14
positions[z - 1] = (x, -y, 0)
x += 1
if x > 18:
x = 1
y += 1
atoms = Atoms(z_values, positions * spacing)
return atoms
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