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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

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