Table. 2 Comparison of enthalpy values (in kJ mol⁻¹) from ML predictions, experimental measurements, and DFT calculations under varying conditions, including different crystal symmetries, the presence or absence of phase transitions, and modifications to non-stoichiometry (δ) and Hubbard U values (in eV)

Formula

U

Pred. Vieten

\(\Delta {h}_{o,{\rm{pred}}}\)

δ=0.5

Pred. Baldass.

\(\Delta {h}_{o,{\rm{pred}}}\)

δ=0.25

Exp.

\(\Delta {h}_{o,\exp }\)

DFT

cubic → cubic

\(\Delta {h}_{o,{\rm{DFT}},{\rm{c}}}\)

Θ=1/24

δ = 0.125

DFT

ortho → ortho

\(\Delta {h}_{o,{\rm{DFT}},{\rm{o}}}\)

Θ=1/24

δ = 0.125

DFT

ortho → trigonal

\(\Delta {h}_{o,{\rm{DFT}},{\rm{o}}-{\rm{t}}}\)

Θ=4/24

δ = 0.5

DFT

ortho → ortho

\(\Delta {h}_{o,{\rm{DFT}},{\rm{o}}}\)

Θ=4/24

δ = 0.5