Software and Projects Using KIM

Software

  • - As Soon As Possible (ASAP) is a calculator for doing large-scale classical molecular dynamics within the Atomic Simulation Environment (ASE). ASAP has full support for KIM Portable Models (KIM API v2) as of version 3.11.3. The ASAP manual can be found here and installation instructions here.

  • – The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. ASE supports various simulators using "calculators" that provide an interafce to these codes. A KIM calculator for running Portable Models and Simulator Models (for simulators that have an ASE calculator) is available in the current master branch of ASE on gitlab and will be included in the next public release.

  • – DL_POLY is a general purpose classical molecular dynamics simulation software developed at Daresbury Laboratory in the UK. DL_POLY has support for KIM API v1 and is currently under development to support KIM API v2 as part of a major rewrite of the code. A release is expected in late summer 2019. For more information on this, contact us.

  • – GULP is a molecular simulation program emphasizing analytical solutions based on lattice dynamics, but also including a molecular dynamics mode. GULP provides full support for KIM Portable Models as of 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 molecular dynamics program LAMMPS has full support for the KIM API v2 as of 28 Feb 2019. This support is implemented in the KIM package in LAMMPS. See the general instructions for building LAMMPS and specific instructions for building LAMMPS with KIM support.

    To run LAMMPS with a KIM Model (Portable Model or Simulator Model), install the desired Model (and associated Model Driver if necessary) (see instructions on how to do this on the Obtaining KIM Models page). Then follow the instructions in the LAMMPS documentation on how to use KIM Models in LAMMPS.

  • – The libAtoms+QUIP molecular dynamics package has implemented partial support for the KIM API and is currently working towards full KIM compliance. For more information on this, contact us.

  • - Software for post-processing molecular dynamics or molecular statics results to obtain stress fields using different definitions of the atomistic stress tensor. MDStressLab currently supports KIM API v1. Support for API v2 is under development. For more information, contact the developers.

  • – Potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data. Potfit provides support for KIM API v2 as of version 20190325.

  • – The quasicontinuum (QC) method is a multiscale simulation platform in which fully-resolved atomistic regions are embedded in a coarse-grained finite element regions. A high-performance 3D version of the QC code has been developed with support for polycrystalline materials of arbitrary crystal structure (simple and complex lattices). The QC code provides full support for KIM API v2. For more information on the code and how to access it, contact the developers.

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. For more information on the collaboration between KIM and the NIST IPR and the goals of these projects, see here.