Table 4 Transferability of the here-developed MLIP (MLIP-[4]) in molecular statics (MS) calculations of surface energies, E_surf (J m⁻²), for low-index surfaces of TiB₂

ML-MS

(0001)

3.80

This work

 DFT

(0001)

3.80

This work

 DFT

(0001)

4.50–4.72

Ref. ⁹⁸

 DFT

(0001)

4.22–4.24

Ref. ⁷³

 DFT

(0001)

4.14

Ref. ⁹⁹

 DFT

(0001)

≈ 4.20

Ref. ⁷⁴

ML-MS

(10\(\overline{1}\)0)

3.98

This work

 DFT

(10\(\overline{1}\)0)

4.12

This work

 DFT

(10\(\overline{1}\)0)

≈ 4.10

Ref. ⁷⁴

ML-MS

(\(\overline{1}2\overline{1}0\))

3.42

This work

 DFT

(\(\overline{1}2\overline{1}0\))

3.57

This work

 DFT

(\(\overline{1}2\overline{1}0\))

4.20–4.83

Ref. ⁷³

 DFT

(\(\overline{1}2\overline{1}0\))

≈ 4.02

Ref. ⁷⁴