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)