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MAGICS
Materials Genome Innovation for Computational Software
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  • About
    • Investigators
    • Post Docs & Students
    • DOE Program Managers
    • Management
    • Advisory Committee
    • Oversight Committee
    • Collaborating Faculty
  • Resources
  • Research
    • Computational Synthesis
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
  • News & Events
    • Recent News
    • Meetings
    • Open Positions
  • Investigators
  • Post Docs & Students
  • DOE Program Managers
  • Management
  • Advisory Committee
  • Oversight Committee
  • Collaborating Faculty
  • Contact Us

Software

  • Materials Learning and AI Software
  • RXMD
  • QXMD
  • GEARS
  • EZFF
  • Thermal Conductivity plugin

Scalable Simulation Engines


  • QXMD: Adiabatic and nonadiabatic quantum molecular dynamics (QMD) simulation engine based on density functional theory (DFT) and time-dependent density functional theory (TDDFT).
  • RXMD: Scalable parallel reactive molecular dynamics (RMD) simulation engine based on the reactive force-field (ReaxFF) approach.
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  • About
    • ← Back
    • Investigators
    • Post Docs & Students
    • DOE Program Managers
    • Management
    • Advisory Committee
    • Oversight Committee
    • Collaborating Faculty
  • Resources
  • Research
    • ← Back
    • Computational Synthesis
      • ← Back
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • ← Back
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • ← Back
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • ← Back
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
  • News & Events
    • ← Back
    • Recent News
    • Meetings
    • Open Positions
  • About
    • Investigators
    • Post Docs & Students
    • DOE Program Managers
    • Management
    • Advisory Committee
    • Oversight Committee
    • Collaborating Faculty
  • Resources
  • Research
    • Computational Synthesis
      • Phase Transitions
      • Chemical Vapor Deposition
      • Liquid Phase Exfoliation
      • Mechanical Behavior
    • Experimental and Computational Characterization
      • Ultrafast Photoinduced Lattice Dynamics
      • Computational Characterization of Novel 2D Materials
      • Thermal Conductivity
  • Software
    • Overview
    • RXMD
    • QXMD
    • GEARS
    • EZFF
    • Thermal Conductivity plugin
    • Materials Learning and AI Software
  • Data
    • Layered Heterostructures on Materials Project Database
    • Experimentally Synthesized 2D Materials at Rice University
    • Optimization of First Principles-Informed Reactive Force Fields
    • Experimental Data on Materials Project Database
  • Publications
  • News & Events
    • Recent News
    • Meetings
    • Open Positions