OpenKIM deploys its own Crystal Genome (XtalG) technology for computing a host of static and dynamic properties of all known crystal structures in a rigorous fashion. Each property calculation undergoes pre- and post-processing by a unified Python backend to ensure correctness and consistency. This is especially important for reporting tensor properties in an orientation consistent with the crystal structure.

A web frontend allows users to browse all materials categorized by their AFLOW Prototype Label. From there, for each material, users can navigate to a page containing results for material properties predicted by all compatible interatomic potentials, along with visualizations and crystallographic information.

Material property calculations powered by XtalG are also available as Python classes in the kimvv package, allowing users to incorporate rigorous OpenKIM protocols into their own workflows outside of OpenKIM.

• 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://marktranstrum.com/

  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 Member

  

  Pietro Asinari

  Professor of Heat and Mass Transfer

  Politecnico di Torino, Department of Energy, Italy

  https://www.polito.it/en/staff?p=pietro.asinari

  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 - (https://www.polito.it/en/staff?p=pietro.asinari). 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://mse.stanford.edu/people/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.