Established in 2009, the Knowledgebase of Interatomic Models (KIM) is a cyberinfrastructure funded by the NSF aimed at making molecular simulations of materials reliable, reproducible, and accessible. It has the following features:
Curated repository of interatomic models (IMs) (potentials and force fields) with comprehensive provenance and version control.
Application Programming Interface (API) standards connecting molecular simulation codes (“simulators”) with IMs.
Standardized testing framework for archived IMs including their predictions for material properties and checks on their coding integrity.
Query API for accessing information on IMs and their predictions through web-based queries obeying Representational State Transfer (REST) constraints.
Source and binary distribution framework for easy installation and use of the KIM API and KIM IMs with conforming simulators.
Rigorous transferability and uncertainty estimation for KIM IMs based on machine learning approaches to select IMs for target application and providing error bounds on their predictions (under development).
If you are new to KIM, start by reading the Getting Started Guide, which provides a brief overview of the main capabilities of the KIM framework and how to use them. You can also view an "Overview of the KIM Project," an online talk by Prof. Ellad B. Tadmor.
The Knowledgebase of Interatomic Models (KIM) project is funded by the National Science Foundation. It was first funded through a four-year grant as part of the Cyber-Enabled Discovery and Innovation (CDI) program, and then through a second grant within the Computational and Data-Enabled Science and Engineering (CDSE) program. The project is currently funded through a DMR CMMT grant.
The KIM project acknowledges the support of the Institute for Mathematics and its Applications for a series of OpenKIM Coding Sprints held during the summer of August 2018.
The KIM project is led by Prof. Ellad B. Tadmor, Prof. Ryan S. Elliott, and Prof. George Karypis at the University of Minnesota and Prof. Mark Transtrum at Brigham Young University. For a full list of the core project participants, see KIM Team Members.
The Knowledgebase of Interatomic Models (KIM) project is administered by an elected KIM Director and a KIM Technical Lead and KIM Editor (both appointed by the KIM Director), and an elected OpenKIM Advisory Board. The roles and responsibilities of the Board are described in the OpenKIM Advisory Board Bylaws.
Ellad B. Tadmor
Professor of Aerospace Engineering and Mechanics
University of Minnesota
OpenKIM User Profile and Repository Contributions: tadmor
Ellad B. Tadmor is a Professor of Aerospace Engineering and Mechanics at the University of Minnesota (USA). He received his B.Sc. and M.Sc. in Mechanical Engineering from the Technion – Israel Institute of Technology in 1987 and 1991, and his Ph.D. from Brown University (USA) in 1996. He pioneered computer simulation methods and theories that span multiple length and time scales to predict the behavior of materials and nanodevices, including 2D materials, from their atomic structure. He has published over 75 papers in this area and two graduate-level textbooks (modelingmaterials.org). He serves on the Editorial Board of the Journal of Elasticity. Prof. Tadmor is the PI of the KIM Project and the ColabFit Project which extends KIM functionality to machine learning models.
Ryan S. Elliott
Professor of Aerospace Engineering and Mechanics
University of Minnesota
OpenKIM User Profile and Repository Contributions: Ryan
Ryan S. Elliott is a Professor in the Department of Aerospace Engineering and Mechanics at the University of Minnesota. He received a B.S. in Engineering Mechanics from Michigan State University (1998), and a M.S.E. in Aerospace Engineering (1999), a M.S. in Mathematics (2002), and a Ph.D. in Aerospace Engineering and Scientific Computing (2004), all from the University of Michigan. Dr. Elliott's areas of expertise include atomistic and continuum stability problems, computational mechanics, pattern formation, symmetry group theory, and bifurcation theory. He has received many awards for his work, including: the Tau Beta Pi Matthews Fellowship (1998), the Ivor K. McIvor Award in Applied Mechanics, the Frederick A. Howes Scholar in Computational Science award (2005), a National Science Foundation CAREER grant (2007), a University of Minnesota McKnight Land-Grant Professorship (2009), the Russell J. Penrose Faculty Fellowship (2012), and the Thomas J.R. Hughes Young Investigator award (2014). He was elected Fellow of the American Society of Mechanical Engineers in 2017, and serves on the Editorial Board of the Journal of Elasticity and the International Journal of Solids and Strucutres. He is a co-PI of the KIM project and is one of the primary developers of the kim-api software implementation.
Ronald E. Miller
Professor of Mechanical and Aerospace Engineering
OpenKIM User Profile and Repository Contributions: ronmiller
Ronald E. Miller is a Professor and Chair of Mechanical and Aerospace Engineering at Carleton University (Canada). He was educated in Mechanical Engineering at the University of Manitoba (Canada) and Solid Mechanics at Brown University (USA). Dr. Miller's research focuses on multiscale materials modelling and atomistic simulations. He has published more than 40 scientific articles in the area. Dr. Miller was a 2003 recipient of the Ontario Premiers Research Excellence Award and a Lady Davis Fellow at the Technion (Israel) in 2004. He has been active in the KIM project since its inception.
Mark K. Transtrum
Associate Professor of Physics and Astronomy
Brigham Young University
OpenKIM User Profile and Repository Contributions: mktranstrum
Mark K. Transtrum is an Associate Professor of Physics and Astronomy at Brigham Young University (Utah, USA). He received his B.S. in Physics from Brigham Young University in 2006 and his M.S. and Ph.D. in Physics from Cornell University in 2010 and 2011. He is an expert in the modeling of complex systems, and has pioneered methodological advancements in information geometry to uncertainty quantification, model selection, and model reduction. He works on a broad range of problems, having published more than 70 scientific papers and conference proceedings in areas as diverse as material science, systems biology, power systems, acoustics, and machine learning. He is a recipient of an NSF CAREER award and has been a Co-PI on the KIM project since 2018.
Professor of Heat and Mass Transfer
Politecnico di Torino, Department of Energy, Italy
OpenKIM User Profile and Repository Contributions: pietro-asinari
Pietro Asinari is Professor of Heat and Mass Transfer at the Politecnico di Torino (IT). He received his B.Sc. & M.Sc. in Mechanical Engineering (summa cum laude) and his Ph.D. in Energetics from Politecnico di Torino (IT) in 2001 and 2005, respectively. He is the Director of the Multi-Scale Modeling Laboratory - SMaLL - (http://www.polito.it/small). His research focuses on the development of multiscale materials modelling and atomistic simulations, mainly for water at nanoscale solid-liquid interfaces for energy and bio/nano engineering devices. He has published over 100 papers (Scopus), including on Nature Communications. He serves on the Operational Management Board of the European Materials Modelling Council - EMMC - (http://emmc.info), in particular about discrete modelling of materials. He received the Eni-Italgas Prize for Energy and Environment, Debut in Research, in 2005. He serves on the Editorial Board of the journal Heliyon (Elsevier) since 2016.
Laura M. Bartolo
Senior Research Associate
Center for Hierarchical Materials Design (CHiMaD), Northwestern University
OpenKIM User Profile and Repository Contributions: lbartolo
Laura M. Bartolo is Senior Research Associate at the Center for Hierarchical Materials Design (CHiMaD), a collaboration led by Northwestern University involving the University of Chicago and Argonne National Laboratory. Prior to coming to CHiMad at Northwestern University, Laura Bartolo was Professor and Director of the Center for Materials Informatics at Kent State University. Professor Bartolo received a MILS in Information and Library Science from State University of New York at Buffalo. Her work is focuses on the role of materials data to accelerate improvements in materials design as well as the requirements needed for an interoperable materials data infrastructure.
Michael I. Baskes
Laboratory Associate-Fellow, Los Alamos National Laboratory
Mississippi State University
OpenKIM User Profile and Repository Contributions: mbaskes
Dr. Baskes is a Research Professor at Mississippi State University, a Laboratory Associate-Fellow of the Los Alamos National Laboratory, an Adjunct Professor of Mechanical and Aerospace Engineering at the University of California, San Diego, and an Adjunct Professor of Materials Science and Engineering at the University of North Texas. Dr. Baskes interests encompass the use of computational methods to investigate material properties. His distinguished accomplishments include development of the Embedded Atom Method (EAM), this semi-empirical atomistic method has become the standard mode of calculation for complex applications in material science and development of atomistic models to predict the behavior of helium in metals. He was elected to the National Academy of Engineering in 2012. He was Member of the National Materials Advisory Board from 1995-1998 and the National Materials and Manufacturing Board 2014-2017. He received a Ph.D. in Materials Science from California Institute of Technology. He has authored over 250 journal publications, book chapters, and conference proceedings, which have been cited approximately 30,000 times.
Betsy M. Rice
US Army Research Laboratory
OpenKIM User Profile and Repository Contributions: betsyrice
Betsy Rice serves as Leader of the Multiscale Reactive Modeling Team in the Energetic Material Science Branch, Weapons and Materials Research Directorate, US Army Research Laboratory. Dr. Rice earned a B.S in Chemistry from Cameron University and a Ph.D. in Chemistry from Oklahoma State University. Dr. Rice has published over 100 journal articles and eleven book chapters relating to molecular simulations of materials of interest to the Army. Dr. Rice also held the position of Senior Scientist at the DoD High Performance Computing Software Application Institute for Multiscale Reactive Modeling of Insensitive Munitions (2008-2014) before its inclusion into ARL core programs. Dr. Rice was named as an ARL Fellow in 2000, and serves on the ARL Senior Technical Council.
OpenKIM User Profile and Repository Contributions: sadasivanshankar
Sadasivan Shankar is an Associate in the Harvard School of Engineering and Applied Sciences, and was the first Margaret and Will Hearst Visiting Lecturer at Harvard. He has co-instructed several graduate-level classes on Computational Materials Design, Extreme Computing for Real Applications, and Mitigating Toxicity by Materials Design. He is involved in research in the areas of materials, chemistry, multi-scale and non-equilibrium methods, and large-scale computational methods. Dr. Shankar has also been a Senior Fellow in UCLA Institute of Pure and Applied Mathematics (2016); first Distinguished Scientist in Residence in Harvard (2013); Invited to White House event for Materials Genome (2012); Visiting Lecturer in Kavli Institute of Theoretical Physics in UC-SB (2010); Intel Distinguished Lecturer in Caltech (1998) and in MIT (1999). He has also given several colloquia and lectures in universities all over the world. His team’s work was also featured in the journal Science (2012) and in TED (2013). Dr. Shankar is a co-founder of Material Alchemy, a “last mile” translational and independent venture in materials design for accelerating materials discovery to adoption, with environmental sustainability as a key goal.
Aidan P. Thompson
Principal Member of Technical Staff
Sandia National Laboratories
OpenKIM User Profile and Repository Contributions: athomps
Dr. Thompson is a Principal Member of Technical Staff at Sandia National Laboratories. He received his B.Eng. from the National University of Ireland and his Ph.D. from the University of Pennsylvania, both in Chemical Engineering. His work deals with the development and application of algorithms for large-scale atomistic simulation of materials. This includes improving the accuracy of interatomic potentials and increasing the time scales accessible in molecular dynamics (MD) simulations. Dr. Thompson has authored 55 journal publications in these areas. He is also one of the lead developers of the LAMMPS MD package which is being led at Sandia. He was a winner of the FIRST Industrial Fluid Properties Simulation Challenge in 2005.