About KIM

Established in 2009, the Knowledgebase of Interatomic Models (KIM) is a cyberinfrastructure funded by the NSF aimed at improving the reliability of molecular simulations. 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.

  • 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.

KIM is a member of DataCite, the DOI registration agency, and issues DOIs to all IMs (and other content) uploaded to openkim.org. For more information, see this news item.




Features of OpenKIM

Click here to read about Features of the OpenKIM System in our Documentation section.




Funding

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.




Governance

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.

KIM Project Leadership

  • KIM Director

    Ellad B. Tadmor

    Professor of Aerospace Engineering and Mechanics

    University of Minnesota

    https://dept.aem.umn.edu/~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 65 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.

  • KIM Technical Lead

    Ryan S. Elliott

    Professor of Aerospace Engineering and Mechanics

    University of Minnesota

    http://z.umn.edu/relliott

    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.

  • KIM Editor

    Ronald E. Miller

    Professor of Mechanical and Aerospace Engineering

    Carleton University

    http://www1.carleton.ca/mae/people/ronald-e-miller

    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.


OpenKIM Advisory Board

  • OpenKIM Advisory Board Member

    Pietro Asinari

    Professor of Heat and Mass Transfer

    Politecnico di Torino, Department of Energy, Italy

    http://www.polito.it/small

    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.

  • OpenKIM Advisory Board Member

    Laura M. Bartolo

    Senior Research Associate

    Center for Hierarchical Materials Design (CHiMaD), Northwestern University

    http://chimad.northwestern.edu/news-events/CHiMaD_Data_Database_Efforts.html

    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.

  • OpenKIM Advisory Board Member

    Michael I. Baskes

    Laboratory Associate-Fellow, Los Alamos National Laboratory
    Research Professor

    Mississippi State University

    https://www.cavs.msstate.edu/directory/information.php?d=2513

    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.

  • OpenKIM Advisory Board Member

    Betsy M. Rice

    Research Chemist

    US Army Research Laboratory

    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 Advisory Board Member

    Sadasivan Shankar

    Associate

    Harvard University

    https://sadasivanshankar.seas.harvard.edu/

    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.

  • OpenKIM Advisory Board Member

    Aidan P. Thompson

    Principal Member of Technical Staff

    Sandia National Laboratories

    http://www.cs.sandia.gov/~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.




Team Members

  • Yaser Afshar

    Research Associate, Aerospace Engineering and Mechanics

    University of Minnesota

    http://www.aem.umn.edu

    Dr. Afshar is included in the KIM infrastructure development and the extension of the KIM testing framework. His primary focus is on the continued growth of the KIM-based Learning-Integrated Fitting Framework (KLIFF) as well as algorithms for assessing uncertainty estimation in molecular simulations using interatomic potentials.

    In October 2016, Yaser completed his Ph.D. project in the field of computer science at the Max Planck Institute of Molecular Cell Biology and Genetics in Germany under the supervision of Prof. Sbalzarini. From 2017 until July 2019, he was a postdoctoral researcher in the group of Prof. Duraisamy at the Center for Data-Driven Computational Physics of the University of Michigan, Ann Arbor. He designed and developed a task-parallel framework for uncertainty quantification, and optimization for data-driven, predictive modeling of battery materials. His research also included the development of new machine learning and reduced-order modeling tools for vehicle aerodynamics.

  • Noam Bernstein

    Research Physicist

    Naval Research Laboratory

    https://www.nrl.navy.mil/mstd/6390

    Dr. Bernstein has been involved with the KIM project since its early stages, although he is not one of the official PIs of the project. His interests and experience in the development, implementation, and application of potentials and application codes (Models and Tests in KIM's language) have led to his involvement in the technical aspects of KIM, primarily developing the requirements document (RD) and in particular requirements for the application programming interface (API).

  • Daniel S. Karls

    Research Associate, Aerospace Engineering and Mechanics

    University of Minnesota

    http://www.aem.umn.edu

    Dr. Karls is responsible for the development of infrastructure, content, and machine learning tools within the KIM framework. He completed his Ph.D. at the University of Minnesota with Profs. Ryan Elliott and Ellad Tadmor investigating the concept of transferability of empirical potentials. His dissertation, available online [here](http://hdl.handle.net/11299/181747), explores an abstract framework for categorizing interatomic potentials in terms of both the representations they use to describe atomic configurations, as well as their overall means of computing forces and energies using these representations. Under this framework, a method known as the *Regression Algorithm for Transferability Estimation* (RATE) is devised which permits the quantitative assessment of the transferability of an empirical potential based on prior observations of its accuracy.

  • Mingjian Wen

    University of Minnesota

    http://www.aem.umn.edu

    Mingjian is a Ph.D. student working with Prof. Tadmor to develop a KIM-based fitting framework for traditional "physics-based" and machine learning interatomic models. His particular area of interest is modeling the response of layered 2D materials.

  • Alex Alemi

    Research Assistant, Department of Physics

    Cornell University

    http://pages.physics.cornell.edu/~aalemi

    Alex was a graduate student working with Prof. Jim Sethna at Cornell University. He contributed to the development of the KIM Processing Pipeline and to some KIM Tests and Models.

  • Matt Bierbaum

    Research Assistant, Department of Physics

    Cornell University

    http://www.lassp.cornell.edu/sethna

    Matt was a graduate student working with Prof. Jim Sethna at Cornell University. He contributed to the development of the KIM Processing Pipeline and to some KIM Tests and Models.

  • Colin Clement

    Cornell University

    http://www.lassp.cornell.edu/sethna

    Colin was a graduate student working with Prof. Jim Sethna at Cornell University. He investigated using Bayesian ensembles to estimate the systematic errors of models.

  • Adam Ludvik

    University of Minnesota

    http://www.aem.umn.edu

    Adam Ludvik was an undergraduate student at the University of Minnesota. He contributed to the development of the KIM visualization framework.

  • John Nissen-Hooper

    University of Minnesota

    http://www.aem.umn.edu

    John was an undergraduate student at the University of Minnesota. He graduated in 2012 with honors for a degree in Italian Studies. He contributed to the development of web applications for both static and interactive data visualizations on openkim.org.

  • James P. Sethna

    Professor of Physics

    Cornell University

    http://www.lassp.cornell.edu/sethna

    Prof. Sethna is a former co-PI of the KIM project and as such was broadly involved in the development of various aspects of KIM. He continues to be engaged in scientific aspects of the project, in particular, implementing Bayesian parameter ensembles for estimating the systematic errors of interatomic potentials.

  • Valeriu Smirichinski

    Post-Doctoral Research Associate, Aerospace Engineering and Mechanics

    University of Minnesota

    http://www.aem.umn.edu

    Dr. Smirichinski was a postdoctoral fellow at the University of Minnesota. He developed the initial version of the KIM application programming interface (API).