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Extend deml_elementdata.py #926

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17a72ca
Extend deml_elementdata.py
zzccchen Mar 21, 2024
ee3450a
add test case for PR #926
zzccchen Mar 26, 2024
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16 changes: 16 additions & 0 deletions matminer/featurizers/composition/tests/test_composite.py
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Original file line number Diff line number Diff line change
@@ -1,5 +1,7 @@
import math
import unittest
import pandas as pd
from pymatgen.core import Composition

from matminer.featurizers.composition.composite import ElementProperty, Meredig
from matminer.featurizers.composition.tests.base import CompositionFeaturesTest
Expand All @@ -23,6 +25,20 @@ def test_elem_deml(self):
self.assertAlmostEqual(df_elem_deml["DemlData mean atom_num"][0], 15.2)
self.assertAlmostEqual(df_elem_deml["DemlData std_dev atom_num"][0], 12.7279, 4)

df_for_RE = pd.DataFrame(
{
"composition": [
Composition("Mg99.21Zn0.18Mn0.02Ce0.48Si0.01La0.1"),
]
}
)
df_elem_deml_for_RE = ElementProperty.from_preset("deml").featurize_dataframe(df_for_RE, col_id="composition")
self.assertAlmostEqual(df_elem_deml_for_RE["DemlData minimum heat_cap"][0], 19.789)
self.assertAlmostEqual(df_elem_deml_for_RE["DemlData maximum heat_cap"][0], 27.11)
self.assertAlmostEqual(df_elem_deml_for_RE["DemlData range heat_cap"][0], 7.32099999999999)
self.assertAlmostEqual(df_elem_deml_for_RE["DemlData mean heat_cap"][0], 24.8819017999999)
self.assertAlmostEqual(df_elem_deml_for_RE["DemlData std_dev heat_cap"][0], 1.35708660591194)

def test_elem_matminer(self):
df_elem = ElementProperty.from_preset("matminer").featurize_dataframe(self.df, col_id="composition")
self.assertAlmostEqual(df_elem["PymatgenData minimum melting_point"][0], 54.8, 1)
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23 changes: 23 additions & 0 deletions matminer/utils/data_files/deml_elementdata.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1036,20 +1036,24 @@
# from CRC handbook: 25C and thermo stable standard state, 1 bar
# units: J/mol.K
heat_cap = {
"H": 28.836,
"He": 20.786,
"Li": 24.86,
"Be": 16.443,
"B": 11.087,
"C": 6.115,
"N": 29.124,
"O": 29.378,
"F": 31.304,
"Ne": 20.786,
"Na": 28.23,
"Mg": 24.869,
"Al": 24.2,
"Si": 19.789,
"P": 23.824,
"S": 22.75,
"Cl": 33.949,
"Ar": 20.786,
"K": 29.60,
"Ca": 25.929,
"Sc": 25.52,
Expand All @@ -1067,6 +1071,7 @@
"As": 24.64,
"Se": 25.363,
"Br": 75.69,
"Kr": 20.786,
"Rb": 31.060,
"Sr": 26.4,
"Y": 26.53,
Expand All @@ -1082,18 +1087,36 @@
"Sb": 25.23,
"Te": 25.73,
"I": 54.44,
"Xe": 20.786,
"Cs": 32.21,
"Ba": 28.07,
"Hf": 25.73,
"Ta": 25.63,
"W": 24.27,
"Re": 25.48,
"Os": 24.7,
"Ir": 25.10,
"Pt": 25.86,
"Au": 25.418,
"Hg": 27.983,
"Pb": 26.65,
"Bi": 25.52,
"Rn": 20.786,
"La": 27.11,
"Ce": 26.94,
"Pr": 27.20,
"Nd": 27.45,
"Sm": 29.54,
"Eu": 27.66,
"Gd": 37.03,
"Tb": 28.91,
"Dy": 27.7,
"Ho": 27.15,
"Er": 28.12,
"Yb": 26.74,
"Lu": 26.86,
"Ac": 27.2,
"U": 27.665,
}

# ionization energies (J/mol)
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