Table 5. A comparison of the high-throughput values to experimental and computed values for materials from the literature.

Material	Surface	Surface energy γ (J m−2)
		This work	Prev. DFT	Experimental
A range of values is provided based on the lowest and highest values found in the literature. 37GGA (Hamann pseudopotentials); 35GGA (FCD); 34LDA (FP-KKR); 25GGA-PBE;
40LDA (Vanderbilt pseudopotentials);
80GGA-PBEsol;
71GGA-PBE (FP-LAPW);
81GGA-PBEsol;
82Local Density Formulation;
78PWGGA (LCGTO);
Ni	(110)	2.29	2.37 (ref. 35)–2.31 (ref. 25)	2.44* (ref. 27)
	(210)	2.4	2.43 (ref. 25)
	(100)	2.21	2.25 (ref. 25)–2.43 (ref. 35)
	(221)	2.17	2.2 (ref. 25)
	(111)	1.92	2.01 (ref. 35)–1.95 (ref. 25)
Mg	$\left(10\overline{1}0\right)$	0.6	0.78 (ref. 35)	0.82* (ref. 28)
	(0001)	0.54	0.54 (ref. 71)–0.79 (ref. 35)
Ba	(110)	0.31	0.38 (ref. 35)–0.37 (ref. 80)	0.34* (ref. 28)
	(100)	0.32	0.37 (ref. 80)–0.35 (ref. 35)
	(111)	0.39	0.45 (ref. 80)–0.4 (ref. 35)
Pt	(110)	1.68	2.91 (ref. 34)–2.27 (ref. 35)	2.37* (ref. 28)
	(100)	1.84	2.73 (ref. 35)–2.23 (ref. 80)
	(111)	1.48	2.35* (ref. 71)–1.47 (ref. 71)
Sr	(110)	0.41	0.47 (ref. 80)–0.43 (ref. 35)	0.38* (ref. 28)
	(100)	0.35	0.41 (ref. 35)–0.39 (ref. 80)
	(111)	0.34	0.5 (ref. 81)–0.4 (ref. 80)
Mo	(110)	2.8	2.92 (ref. 82)–3.69 (ref. 81)	2.07* (ref. 27)
	(100)	3.18	3.34 (ref. 82)–3.84 (ref. 35)
	(211)	3.4	3.11 (ref. 82)–3.6 (ref. 35)
	(111)	2.96	3.24 (ref. 82)–3.74 (ref. 35)
Bi	(0001)	0.17	NA	0.43* (ref. 28)
Li	(110)	0.5	0.56* (ref. 35)–0.3 (ref. 78)	0.7* (ref. 28)
	(100)	0.46	0.52 (ref. 35)–0.32 (ref. 78)
	(111)	0.54	0.62* (ref. 35)–0.34 (ref. 78)
Pb	(100)	0.28	0.64* (ref. 37)–0.32 (ref. 37)	0.52* (ref. 28)
	(110)	0.33	0.72 (ref. 34)–0.33 (ref. 35)
	(111)	0.25	0.6 (ref. 34)–0.26* (ref. 37)
Re	(0001)	2.58	4.21 (ref. 35)	2.52* (ref. 27)
	$\left(10\overline{1}0\right)$	2.86	4.63 (ref. 35)
Ge	(110)	0.97	1.17 (ref. 40)	0.68* (ref. 27)
	(100)	0.87	1.71 (ref. 40)
	(111)	1.11	1.3 (ref. 40)
Lu	(0001)	1.13	1.6 (ref. 35)	1.08* (ref. 28)
	$\left(10\overline{1}0\right)$	1.05	1.42 (ref. 35)
Fe	(110)	2.45	3.0 (ref. 80)–2.43 (ref. 35)	2.41* (ref. 27)
	(100)	2.5	3.12 (ref. 80)–2.22 (ref. 35)
	(211)	2.61	2.59 (ref. 35)
	(111)	2.73	3.28 (ref. 80)–2.73 (ref. 35)
Ga	(001)	0.57	NA	0.02* (ref. 27)
Dy	$\left(10\overline{1}2\right)$	1.0	NA	0.88* (ref. 28)
Sc	$\left(10\overline{1}0\right)$	1.2	1.53 (ref. 35)	1.16* (ref. 28)
	(0001)	1.27	1.83 (ref. 35)

*See reference herein.