Towards nano-mechanical simulations of ceramics containing realistic defects via machine-learning potentials: the example of TiB2: Supplementary materials

Supplementary materials of manuscript: Towards nano-mechanical simulations of ceramics containing realistic defects via machine-learning potentials: the example of TiB2 Technical Details: supplementary_materials.pdf -> Supplementary materials of the manuscript MLIP.almtp -> Machine Learning Interatomic Potential of TiB2 trained in this work ( MLIP-3 MTP format ) Lattice structures (in VASP POSCAR format ): TiB1_5_Vac.vasp -> Structure TiB1.5 with random distributed vacancies TiB1_7_Vac.vasp -> Structure TiB1.7 with random distributed vacancies TiB2.vasp -> Structure TiB2 with perfect lattice TiB1_33_PD_1.vasp -> Structure TiB1.33 with single planar defects (Type-I) TiB1_33_PD_2.vasp -> Structure TiB1.33 with single planar defects (Type-II)