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Potentials Library


Materials Explorer provides standard potentials library containing parameter values that have been well tested for a variety of systems of chemical and physical interest. The potential library is comprised of numerous high-quality published potentials, including two-body, three-body and embedded atom models (EAM) covering crystals, metals, ceramics, semi-conductors, solutions, liquids, gases, organic systems, polymers and biomolecules. Potential Editor manages the entry of and access to potential forms and parameters in the Potential Library. Materials Explorer includes Potential Parameter Optimization Module that helps to develop parameters for non-bonded interaction.



Potential Library includes 63 force fields covering crystals, metals, ceramics, semi-conductors, solutions, liquids, gases, organic systems, polymers and biomolecules:

  • Organic: AMBER, CC, Dreiding, KKY, Klein-McDonald, Organic, MM2, MOMEC, OPLS, SPC, TIP.

  • Inorganic:

    • 2-Body: Born-Mayer-Huggins, Erkoc, Johnson, Kawamura, Lennard-Jones, Morse.

    • 3-Body: Justo, Marks, Stillinger-Weber, Tersoff.

    • EAM: Ackland, Finnis-Sinclair, Grujicic-Zhou, long range Finnis-Sinclair, Oh-Johnson, Rosato-Guillop-Legrand, tight binding, Voter-Chen, Yang-Johnson.

  • Others: CFF, UFF.