Software and Projects using KIM

Software

  • – The molecular dynamics program LAMMPS has full support for the KIM API. This support is implemented in the pair-kim package which is integrated directly into the LAMMPS package. The KIM API must first be installed. Then, LAMMPS has to be compiled with the "make yes-kim" directive (see instructions here)

    To run LAMMPS with a KIM model, download and build/install the Model Driver and/or Model archives (you can find these under KIM Items) by following the instructions provided in the KIM API package's INSTALL file. Then run LAMMPS as usual using "pair_style kim" and providing the name of the KIM model in the LAMMPS input file.

  • - A calculator for doing large-scale classical molecular dynamics within the Campos Atomic Simulation Environment (ASE). The ASAP manual can be found here and installation instructions here.

  • – KIM currently maintains an unofficial interface to the Atomic Simulation Environment (ASE) through a Python module called "kimcalculator." This module implements a calculator class much like all of the other calculators in the standard release, although it calculates quantities using the KIM API. Follow the instructions on how to install and use the KIM calculator.

  • – The molecular dynamics program IMD currently supports KIM in beta mode. (KIM Models run about 50% slower than native potentials.) See the instructions on how to use KIM Models with IMD.

  • – The lattice dynamics and molecular dynamics program GULP will provide support for the use of KIM Models beginning with Version 4.2. To use KIM with GULP you must add the flag "-DKIM" to DEFS in getmachine so that the code that supports KIM is enabled during compilation. Models are then specified using the "kim_model" option. At present only a single type of each element is supported when using KIM and so species types are ignored when being passed to KIM models.

  • – The libAtoms+QUIP molecular dynamics package has implemented partial support for KIM and is currently working towards full KIM compliance.

  • – KIM support for the DL_POLY molecular dynamics program is currently under development.

  • – The version of the multiscale QC method program that fully supports the KIM API is currently in testing. A new release is forthcoming.

  • - Software for post-processing molecular dynamics or molecular statics results to obtain stress fields using different definitions of the atomistic stress tensor.

Projects

  • - nanoHUB.org is the premier place for computational nanotechnology research, education, and collaboration. KIM is collaborating with nanoHUB.org to create KIM-Compliant Tools. Here is a list of the currently available KIM-Compliant Tools:

  • – The Virtual Fab simulation laboratory provides an interactive platform to construct, carry out, and analyze simulations pertaining to nanoscale devices, with an emphasis on semiconductors. Virtual Fab currently offers full support for the use of KIM Models along with a visualization interface available for plotting and comparing KIM Test Results for Models relevant to a given application. Moreover, there is development underway to autogenerate KIM Tests from simulations carried out in Virtual Fab.

  • KIM is collaborating with the Computational Materials Repository (CMR) project led by the Technical University of Denmark (DTU) on automatically importing first principles data into KIM and auto-generating Tests."

  • KIM is collaborating with the National Institute of Standards and Technology (NIST) on developing reproducible scientific workflows for use with KIM Tests.