About OpenKIM

Established in 2009, the Open Knowledgebase of Interatomic Models (OpenKIM) 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 OpenKIM, start by reading the Getting Started Guide, which provides a brief overview of the main capabilities of the OpenKIM framework and how to use them. You can also view an "Overview of the KIM Project," an online talk by Prof. Ellad B. Tadmor.

OpenKIM 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

OpenKIM is administered by an elected KIM Director, other co-PIs on the project, a KIM Editor (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.

OpenKIM Leadership

  • KIM Director

    Ellad B. Tadmor

    Professor of Aerospace Engineering and Mechanics

    University of Minnesota

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

    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.

  • KIM Co-PI

    Ryan S. Elliott

    Professor of Aerospace Engineering and Mechanics

    University of Minnesota

    http://z.umn.edu/relliott

    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.

  • KIM Co-PI

    Mark K. Transtrum

    Associate Professor of Physics and Astronomy

    Brigham Young University

    https://physics.byu.edu/faculty/transtrum/

    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.

  • KIM Editor

    Ronald E. Miller

    Professor of Mechanical and Aerospace Engineering

    Carleton University

    https://carleton.ca/mae/profile/ronald-e-miller/

    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.


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

    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 - (https://emmc.eu), 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

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

    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.

  • OpenKIM Advisory Board Member

    Michael I. Baskes

    Laboratory Associate-Fellow, Los Alamos National Laboratory
    Research Professor

    Mississippi State University

    https://www.ae.msstate.edu/people/faculty/michael-baskes

    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.

  • OpenKIM Advisory Board Member

    Betsy M. Rice

    Research Chemist

    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 Advisory Board Member

    Sadasivan Shankar

    SLAC Research Technology Manager

    Stanford University

    https://profiles.stanford.edu/sadasivan-shankar

    OpenKIM User Profile and Repository Contributions: sadasivanshankar

    Sadasivan (Sadas) Shankar is Research Technology Manager at SLAC National Laboratory and Adjunct Professor in Stanford Materials Science and Engineering. He was the first Margaret and Will Hearst Visiting Lecturer in Harvard University and the first Distinguished Scientist in Residence at the Harvard Institute of Applied Computational Sciences. He has co-instructed classes related to materials, computing, and sustainability and was awarded Harvard University Teaching Excellence Award. He is involved in research in materials, chemistry, and specialized AI methods for complex problems in physical and natural sciences, new frameworks for studying computing, and a new course on Translation: From Invention to Innovation. He is a co-founder and the Chief Scientist in Material Alchemy, a "last mile" translational and independent venture for sustainable design of materials.

  • OpenKIM Advisory Board Member

    Aidan P. Thompson

    Principal Member of Technical Staff

    Sandia National Laboratories

    https://www2.sandia.gov/~athomps/

    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.




Team Members

  • Noam Bernstein

    Research Physicist

    Naval Research Laboratory

    https://www.nrl.navy.mil/Our-Work/Areas-of-Research/Materials-Science-Technology/

    OpenKIM User Profile and Repository Contributions: noambernstein

    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

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: karls

    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, 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.

  • Yonatan Kurniawan

    Brigham Young University

    https://physics.byu.edu/

    OpenKIM User Profile and Repository Contributions: yonatank

    Yonatan is a Ph.D. student in Physics at Brigham Young University, working with Dr. Mark Transtrum. His research interest is about sloppy model analysis and uncertainty quantification of interatomic models (IMs).

  • Ilia Nikiforov

    University of Minnesota

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: ilia

    Dr. Nikiforov is a protocol developer for the OpenKIM project at the postdoctoral associate level. He received his Ph.D in mechanical engineering from the University of Minnesota, working at the Computational Nanomechanics lab under Prof. Traian Dumitrica. Following one year as a postdoc with Prof. Tadmor, he spent several years in industry working on projects ranging from biometrics to fluid mechanics. In 2022, he returned to work with Profs. Tadmor and Elliott in his current position.

  • Zeren Shui

    Ph.D. Student

    Department of Computer Science and Engineering, University of Minnesota

    https://www.linkedin.com/in/zeren-shui-2a7947129/

    OpenKIM User Profile and Repository Contributions: dminer007

    Zeren Shui is a Ph.D. student working with Professor George Karypis. In the KIM project, Zeren is in charge of developing machine learning-based interatomic potentials and natural language processing tools to improve users' experience with OpenKIM. His research interests include graph representation learning, natural language processing, and recommendation systems.

  • Brendon Waters

    Postdoctoral Associate, Aerospace Engineering and Mechanics

    University of Minnesota

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: bwaters

    Dr. Waters is a postdoctoral researcher with the KIM project, where his focus is developing and maintaining the software powering the KIM pipeline. He received his Ph.D. in physics from Wayne State University, where his research focused on numerical modeling of condensed matter systems, including 2D materials and nanoparticle composites.

  • Mingjian Wen

    University of Minnesota

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: Mwen

    Mingjian was a Ph.D. student working with Prof. Tadmor on developing 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. He is currently a postdoctoral fellow at Lawrence Berkeley Lab.

  • Yaser Afshar

    Research Associate, Aerospace Engineering and Mechanics

    University of Minnesota

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: yafshar

    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.

  • Alex Alemi

    Research Assistant, Department of Physics

    Cornell University

    https://www.alexalemi.com/

    OpenKIM User Profile and Repository Contributions: alexalemi

    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

    https://sethna.lassp.cornell.edu

    OpenKIM User Profile and Repository Contributions: mattbierbaum

    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

    https://sethna.lassp.cornell.edu/

    OpenKIM User Profile and Repository Contributions: colin

    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

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: adam

    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

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: jnhooper

    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

    https://sethna.lassp.cornell.edu/

    OpenKIM User Profile and Repository Contributions: 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

    https://cse.umn.edu/aem

    OpenKIM User Profile and Repository Contributions: smirvi

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