Tags: density functional theory

Databases (1-3 of 3)

  1. Interatomic Potentials Repository Project (IPRP)

    27 Apr 2017

    Part of the Materials Genome InitiativeThis NIST repository provides a source for interatomic potentials (force fields), related files, and evaluation tools to help researchers obtain interatomic models and judge their quality and applicability. Users are encouraged to download and use...

  2. JARVIS-DFT — Data (DFT-calculated) for pure elements, 2D, solar cell and thermoelectric materials

    26 Apr 2017

    The linked website contains over 4911 density functional theory calculation (152636 sub-calculations) data for pure elements, 2D, solar cell and thermoelectric materials. For 2D materials, bulk and 1 layer material properties are compared right now with three different exchange-correlation...

  3. JARVIS-FF — Data for evaluation of interatomic potentials/force-fields

    26 Apr 2017

    The linked website contains data for evaluation of interatomic potentials/force-fields (used in Molecular Dynamics and Monte-Carlo simulations). LAMMPS calculation were done using JARVIS-FF and in.elastic scripts on the atomic crystal structures downloaded from Materials Project using their REST...