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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

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