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Hardness ML

Hardness ML calculator determines elastic properties from CIF or POSCAR file using machine learning and estimates Vickers hardness and fracture toughness.

Its principles are described in the following articles:

  1. E. Mazhnik and A. R. Oganov. Application of machine learning methods for predicting new superhard materials. J. Appl. Phys. 128, 075102 (2020).
  2. E. Mazhnik and A. R. Oganov. A model of hardness and fracture toughness of solids. J. Appl. Phys. 126, 125109 (2019).

Please, be aware that for metals, intermetallics and alloys the values of hardness are not accurate and the fracture toughness
should include the enhancement factor, which depends on the chemical bond and is not implemented by the current program.

Examples: C (diamond), c-BN, WB

CIF or POSCAR:

Note: POSCAR file must have the line with elements names!