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. 2022 Sep 9;2(9):1964–1977. doi: 10.1021/jacsau.2c00235

Table 2. Difference of ΔHf between Pairs of Compounds in the Same Chemical System from Different Sourcesa.

pair of compounds experiment materials project machine learning in this work
TiFe2–TiFe 0.0487 –0.1324 –0.1316
BiI3–BiI 0.1075 0.1868 0.1193
LuIr2–LuIr –0.1502 –0.1664 –0.1826
LaSi–La5Si3 0.143 0.1335 0.1229
BMo2–BMo –0.1858 –0.1856 –0.1972
Na2O–NaO2 0.5435 0.5428 0.3328
BW2–B5W2 –0.0591 0.5108 0.2408
Co3O4–CoO 0.1229 –0.0302 –0.0553
ZrCo2–Zr2Co 0.0974 0.0574 0.0553
TmAg–TmAg2 0.1835 0.0088 0.1187
PrNi5–PrNi –0.0259 –0.0281 –0.0116
TiAu2–TiAu 0.0179 –0.0026 –0.0243
NdRh–NdRh2 0.0446 0.0202 0.0064
CaO2–CaO –1.0353 –1.1070 –1.075
Zr5Si3–Zr5Si4 –0.2094 –0.0855 –0.0964
Zr5Si3–ZrSi2 0.1181 0.1654 0.1397
Zr5Si4–ZrSi2 0.3275 0.2509 0.2361
Mn2Sb–MnSb –0.0824 0.3453 0.1428
CrSi–CrSi2 0.0090 –0.0783 –0.0280
Mn11Si19–Mn3Si 0.0596 0.1276 0.0809
a

Difference of ΔHf is the unit of eV/atom.