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# Center for Theoretical and Computational Materials Science (CTCMS)

### Mission

#### The Center's mission is to support the Material Measurement Laboratory's mission in materials measurement and data delivery by:

• developing, solving, and quantifying materials models using state-of-the-art computational approaches;
• creating opportunities for collaboration where CTCMS can make a positive difference by virtue of its structure, focus, and people;
• developing powerful new tools for materials theory and modeling and accelerating their integration into industrial research.

### Active Working Groups

• Diffusion Working Group on High Throughput Analysis of Multicomponent Multiphase Diffusion Data
• OOF: Object-Oriented Finite Element Analysis of Real Material Microstructures Working Group
• FiPy: A Finite Volume PDE Solver Using Python
• Interatomic Potential Repository Project
• Micromagnetic Modeling ($\mu$MAG) Working Group
• The Materials Digital Library

### Working Group Archives

• Solder Interconnect Geometry and Reactive Wetting code archive
• Phase Field Modeling Tools simulation archive

## Navigate to Other Activities by Strategic Goal

 Innovative methods to identify critical and/or strategic elements from unconventional domestic sources The Materials Project Development and application of innovative methods for quantification of hexavalent chromium in soils Materials Data Curation System Center of Materials in Extreme Dynamic Environments (CMEDE) Joint Center for Artificial Photosynthesis (JCAP) Innovation in High Energy Diffraction Microscopy Adds New Insights to Material Deformation and Failure Center for Theoretical and Computational Materials Science (CTCMS) DOE EERE Fuel Cell Technologies Office Database Data and Computational Tools for Advanced Materials Design: Structural Materials Applications - Cobalt Based Superalloys AFRL, NIST, and NSF Announce Materials Science and Engineering Data Challenge Awardees PRedictive Integrated Structural Materials Science (PRISMS) Center Automatic Flow for Materials Discovery (AFLOW) Center for Hierarchical Materials Design (CHiMaD)
 The Brilliance of Diamonds Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure Joint Center for Energy Storage Research (JCESR) Center of Materials in Extreme Dynamic Environments (CMEDE) The Materials Project The Center for Materials in Extreme Dynamic Environments (CMEDE) Center for Hierarchical Materials Design (CHiMaD) PRedictive Integrated Structural Materials Science (PRISMS) Center AFRL, NIST, and NSF Announce Materials Science and Engineering Data Challenge Awardees QMCPACK Center of Excellence on Integrated Materials Modeling (CEIMM) The Nanoporous Materials Genome Center
 Rational Design of Advanced Polymeric Capacitor Films Multidisciplinary University Research Initiative (MURI) Center of Materials in Extreme Dynamic Environments (CMEDE) DOE EERE Fuel Cell Technologies Office Database The Nanoporous Materials Genome Center PRedictive Integrated Structural Materials Science (PRISMS) Center Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure Data and Computational Tools for Advanced Materials Design: Structural Materials Applications - Cobalt Based Superalloys QMCPACK The Center for Materials in Extreme Dynamic Environments (CMEDE) Center for Hierarchical Materials Design (CHiMaD) Innovation in High Energy Diffraction Microscopy Adds New Insights to Material Deformation and Failure Center of Excellence on Integrated Materials Modeling (CEIMM)
 Center of Materials in Extreme Dynamic Environments (CMEDE) Multidisciplinary University Research Initiative: Managing the Mosaic of Microstructure Center for Hierarchical Materials Design (CHiMaD) Center of Excellence on Integrated Materials Modeling (CEIMM) Automatic Flow for Materials Discovery (AFLOW) PRedictive Integrated Structural Materials Science (PRISMS) Center Joint Center for Energy Storage Research (JCESR) The Materials Project Rational Design of Advanced Polymeric Capacitor Films Multidisciplinary University Research Initiative (MURI)