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import matplotlib.pyplot as plt
import numpy as np
from ase.db import connect
from ase.io import write
from ase.phasediagram import PhaseDiagram
db = connect('hull.db')
# Select the evaluated candidates and retrieve the chemical formula and mixing
# energy for the phase diagram
refs = []
dcts = list(db.select('relaxed=1'))
for dct in dcts:
refs.append((dct.formula, -dct.raw_score))
pd = PhaseDiagram(refs)
ax = pd.plot(
show=not True, # set to True to show plot
only_label_simplices=True,
)
plt.savefig('hull.png')
# View the simplices of the convex hull
simplices = []
toview = sorted(np.array(dcts)[pd.hull], key=lambda x: x.mass)
for dct in toview:
simplices.append(dct.toatoms())
write('hull.traj', simplices)
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