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 |
Difference of ΔHf is the unit of eV/atom.