Figure 1 DFT datasets used for the assessment of uMLIPs. (a) Simple GBs for 56 elements, with the corresponding structure counts for each element. A BCC bicrystal containing two GB are presented. (b) BCC Mo-g. “g” here denotes “general-purpose”. (c) BCC W-s. “s” here denotes “spherical”. (d) Mg dataset obtained by RANDSPG. (e) MoNbTaW-H dataset. A single atomic H is near a screw dislocation core. (f) CrCoNi dataset. (g) HEA10 containing 10 elements i.e. Al, Hf, Mo, Nb, Ni, Ta, Ti, V, W, Zr. (h) Histogram plot of energy for all datasets. The dashed rectangular box highlights the source of positive energy. (i) Histogram plot of atomic force for all datasets.

Figure 1 DFT datasets used for the assessment of uMLIPs. (a) Simple GBs for 56 elements, with the corresponding structure counts for each element. A BCC bicrystal containing two GB are presented. (b) BCC Mo-g. “g” here denotes “general-purpose”. (c) BCC W-s. “s” here denotes “spherical”. (d) Mg dataset obtained by RANDSPG. (e) MoNbTaW-H dataset. A single atomic H is near a screw dislocation core. (f) CrCoNi dataset. (g) HEA10 containing 10 elements i.e. Al, Hf, Mo, Nb, Ni, Ta, Ti, V, W, Zr. (h) Histogram plot of energy for all datasets. The dashed rectangular box highlights the source of positive energy. (i) Histogram plot of atomic force for all datasets.