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    • A
      license
      Not graded
      quality
      B
      maintenance
      Enables natural-language materials simulation workflows in which agents write native scientific scripts, persist research projects, execute and monitor jobs on Slurm, recover failed tasks, and analyze or hand off results.
      1
      Apache 2.0
    • A
      license
      B
      quality
      C
      maintenance
      Enables LLM agents to run verified DFT materials workflows (structure fetch, relaxation, band/DOS) with automated convergence gates and physics validation, ensuring every result is machine-verified with a complete evidence trail.
      5
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    • A
      license
      A
      quality
      D
      maintenance
      An MCP server for computational materials science that enables AI assistants to generate LAMMPS simulations, parse outputs, analyze nematic order, detect plastic rearrangements, and estimate viscosity through 12 specialized tools.
      12
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      MIT
    • A
      license
      Not graded
      quality
      F
      maintenance
      A Model Context Protocol server that enables AI assistants to interact with LAMMPS for molecular dynamics simulations through natural language commands.
      14
      Apache 2.0
    • A
      license
      Not graded
      quality
      D
      maintenance
      Integrates GROMACS molecular dynamics simulations with VMD visualization, enabling setup, execution, analysis, and 3D visualization of molecular dynamics workflows through natural language.
      24
      MIT
    • A
      license
      Not graded
      quality
      B
      maintenance
      Enables MCP clients to run materials computation workflows through tools for loading structures, relaxing potentials, screening doped variants, analyzing phonons and elasticity, sampling candidates, and replaying trajectories. It exposes these capabilities over stdio or streamable HTTP, adapting available engines and structure sources to the environment.
      62 npm
      MIT