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

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Databases

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Abstract

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 API service. Force-fields were downloaded from Interatomic Potentail Repository (IPR) and LAMMPS . Point-defect structures and surface slabs were constructed with Pymatgen and Pydii. Phonon calculations were done with Phonopy. Please note that the starting lattice parameters of crystal structures were taken from density functional theory (DFT) and not from experiments. Generic minimization parameters were chosen for LAMMPS run rather than testing them for each individual case such as energy convergence criterion and so on. Hence, there are chances that the calculation gets trapped in a local energy minima. Please read carefully the assumptions taken during calculations in the in.elastic script and use the data at your own risk!

Credits

Kamal Choudhary (kamal.choudhary@nist.gov)

Sponsored by

NIST

Cite this work

Researchers should cite this work as follows:

  • Please see relevant section on the linked website.
  • (2017), "JARVIS-FF — Data for evaluation of interatomic potentials/force-fields," https://matin.gatech.edu/resources/177.

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Submitter

Aleksandr Blekh

Georgia Institute of Technology

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