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A molular dynamics simulation implemented in Haskell + Vulkan

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Molecular Dynamics in Vulkan

A molecular dynamics simulation implement in Haskell + Vulkan, using FIR.

Example: (Unrealistically) supercooled gas condensing. Clusters of larger atoms form, and lose heat by emitting small atoms.

supercooled_gas.mp4

Controls:

Space: Pause/Run simulation Escape: Close

Planned:

  • use (implemented) automatic differentiation to make compute shaders simpler and easier to experiment with different potentials
  • implement ReaxFF to facilitate creating and breaking covalent bonds
  • Implement more elements, with realistic properties (currently existing are essentially Hydrogen+Carbon)
  • Implement neighbor list to improve performance with large number of atoms
  • Make it possible to add/remove/drag atoms at runtime

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A molular dynamics simulation implemented in Haskell + Vulkan

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