HEATS OF FORMATION OF SOLIDS WITH ERROR . . . PHYSICAL REVIEW B 91, 235201 (2015)
TABLE I. The heats of formation of the solids used in the training set calculated with the mBEEF (HmBEEF) and mBEEF with the FERE
(HFERE
mBEEF). The experimental values (HExpt) are also given for comparison. All the energies are in eV/atom.
Compound HExpt HmBEEF HFERE
mBEEF Compound HExpt HmBEEF HFERE
mBEEF
Ag2Se −0.15 0.02±0.12 −0.07±0.09 AgCl −0.66 −0.56±0.24 −0.58±0.09
AgI −0.32 −0.32±0.13 −0.39±0.08 Ag2O −0.11 −0.07±0.20 −0.14±0.03
Ag2O2 −0.06 −0.07±0.19 −0.13±0.04 AlCl3 −1.82 −1.74±0.19 −1.80±0.05
AlF3 −3.90 −3.93±0.27 −3.85±0.06 Al2O3 −3.47 −3.24±0.24 −3.41±0.07
AlN −1.65 −1.55±0.23 −1.72±0.04 AlAs −0.61 −0.66±0.14 −0.64±0.05
AlP −0.85 −0.76±0.15 −0.87±0.06 Al2Se3 −1.18 −0.93±0.12 −1.13±0.04
AsI3 −0.15 −0.18±0.03 −0.12±0.04 AuBr −0.07 −0.11±0.11 −0.06±0.03
AuCl −0.18 −0.27±0.17 −0.12±0.04 AuI −0.00 −0.08±0.11 0.03±0.04
Au2O3 −0.01 −0.11±0.19 −0.02±0.05 AuCl3 −0.17 −0.39±0.20 −0.29±0.05
AuF3 −0.94 −1.24±0.23 −1.01±0.09 BN −1.32 −1.38±0.14 −1.34±0.04
B2O3 −2.64 −2.60±0.16 −2.61±0.05 BaF2 −4.17 −4.40±0.28 −4.25±0.04
BaO2 −2.19 −2.19±0.23 −2.22±0.05 BaS −2.38 −2.39±0.17 −2.44±0.04
BaCl2 −2.95 −2.96±0.23 −2.94±0.04 BaO −2.86 −2.75±0.22 −2.77±0.04
BaBr2 −2.62 −2.48±0.13 −2.59±0.03 BaI2 −2.10 −2.02±0.11 −2.07±0.04
BeO −3.14 −2.95±0.23 −3.03±0.05 BeS −1.21 −1.18±0.16 −1.28±0.04
BeI2 −0.67 −0.64±0.06 −0.72±0.06 BiBr3 −0.72 −0.71±0.08 −0.81±0.05
Bi2O3 −1.19 −1.17±0.15 −1.16±0.07 Bi2S3 −0.30 −0.29±0.09 −0.31±0.07
CaF2 −4.21 −4.56±0.29 −4.39±0.07 CaI2 −1.84 −1.82±0.10 −1.84±0.05
CaO −3.29 −3.25±0.25 −3.23±0.04 CaS −2.45 −2.43±0.19 −2.43±0.04
CaBr2 −2.36 −2.26±0.10 −2.34±0.03 CaCl2 −2.75 −2.78±0.22 −2.72±0.05
CaC2 −0.21 −0.13±0.12 −0.21±0.04 CdS −0.78 −0.77±0.13 −0.80±0.05
CdF2 −2.42 −2.76±0.29 −2.60±0.08 CdO −1.34 −1.20±0.20 −1.20±0.10
CdSe −0.75 −0.71±0.10 −0.74±0.05 CdTe −0.48 −0.61±0.10 −0.51±0.04
CdI2 −0.70 −0.63±0.07 −0.66±0.05 CoS −0.43 −0.28±0.17 −0.31±0.08
CoSe −0.32 −0.27±0.19 −0.31±0.03 Co3O4 −1.32 −1.50±0.38 −1.51±0.14
Co3S4 −0.53 −0.45±0.16 −0.49±0.07 CrS −0.81 −0.83±0.16 −0.77±0.12
CrF3 −3.00 −3.26±0.34 −3.04±0.09 CrO2 −2.07 −2.06±0.28 −2.02±0.06
Cr2O3 −2.36 −2.52±0.33 −2.46±0.07 CrF4 −2.58 −2.72±0.25 −2.50±0.11
CsBr −2.10 −1.99±0.10 −2.10±0.03 CsCl −2.30 −2.25±0.18 −2.27±0.01
CsF −2.87 −2.98±0.22 −2.90±0.04 Cu3N 0.18 0.34±0.14 0.12±0.03
CuO −0.82 −0.58±0.21 −0.76±0.04 Cu2O −0.58 −0.36±0.20 −0.58±0.05
CuF2 −1.88 −1.85±0.29 −1.80±0.13 Cu2Sb −0.04 0.02±0.05 −0.07±0.04
CuI −0.35 −0.15±0.10 −0.33±0.04 Cu2Se −0.21 0.10±0.10 −0.13±0.03
Cu3P −0.17 0.01±0.05 −0.18±0.09 CuS −0.28 −0.17±0.16 −0.37±0.05
Fe2O3 −1.71 −1.69±0.26 −1.89±0.11 FeS −0.52 −0.35±0.12 −0.61±0.04
FeF2 −2.46 −2.27±0.31 −2.27±0.10 FeO −1.41 −1.15±0.19 −1.39±0.08
FeSe −0.39 −0.04±0.11 −0.30±0.13 GaN −0.81 −0.48±0.17 −0.72±0.06
GaP −0.47 −0.44±0.08 −0.63±0.05 GaAs −0.39 −0.42±0.08 −0.47±0.02
GaSb −0.22 −0.20±0.06 −0.29±0.03 GaCl3 −1.36 −1.25±0.20 −1.34±0.09
GaF3 −3.01 −2.96±0.24 −2.92±0.03 Ga2O3 −2.26 −1.99±0.19 −2.21±0.03
Ga2S3 −1.07 −0.70±0.11 −0.95±0.04 Ga2Se3 −0.85 −0.59±0.08 −0.85±0.03
GaSe −0.83 −0.61±0.06 −0.91±0.03 GaS −1.09 −0.68±0.08 −0.98±0.04
GeTe −0.10 −0.04±0.06 −0.17±0.04 GeS −0.39 −0.20±0.08 −0.46±0.03
Ge3O6 −1.90 −1.78±0.16 −1.95±0.07 GeSe −0.48 −0.11±0.07 −0.38±0.04
Ge4O8 −2.00 −1.71±0.15 −1.88±0.08 HfN −1.91 −1.74±0.14 −1.94±0.06
HfCl4 −2.05 −2.07±0.22 −2.11±0.06 HfO2 −3.95 −3.71±0.23 −3.88±0.05
HfF4 −4.00 −4.07±0.26 −3.98±0.04 HgSe −0.24 −0.26±0.11 −0.31±0.02
HgTe −0.22 −0.32±0.13 −0.23±0.02 HgS −0.30 −0.21±0.13 −0.26±0.03
HgO −0.47 −0.36±0.14 −0.38±0.05 HgI2
−0.36 −0.37±0.07 −0.41±0.02
HgCl2
−0.77 −0.82±0.21 −0.79±0.07 InN −0.10 0.00±0.15 −0.12±0.03
InP −0.46 −0.34±0.08 −0.41±0.04 InTe −0.50 −0.32±0.04 −0.37±0.06
InAs −0.31 −0.39±0.08 −0.31±0.03 InS −0.70 −0.61±0.13 −0.78±0.02
InSb −0.16 −0.27±0.07 −0.24±0.03 IrO2 −0.95 −0.79±0.18 −0.92±0.03
IrCl3 −0.64 −0.59±0.17 −0.64±0.03 IrS2 −0.48 −0.36±0.14 −0.52±0.03
K2O −1.25 −1.22±0.21 −1.28±0.05 K2S −1.31 −1.24±0.16 −1.31±0.04
K2Se −1.36 −1.24±0.14 −1.31±0.05 KF −2.94 −3.19±0.24 −3.11±0.06
KCl −2.26 −2.25±0.17 −2.26±0.02 K2O2 −1.28 −1.23±0.22 −1.28±0.06
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