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For the gRASPA code, visit our Github page.

💪 Capabilities

  • Grand Canonical Monte Carlo (GCMC) simulations for small molecules (e.g. water/CO2/methane/...)
  • Transition-Matrix Monte Carlo (TMMC) in the grand-canonical ensemble (GC-TMMC)
  • Mixture adsorption Monte Carlo in the grand-canonical ensemble
  • NVT-Gibbs Monte Carlo simulation (Available in Fast-Option code)
  • Easy Extensions for extra-framework cations, semi-flexible frameworks (like LEGOs!)
  • Machine-Learning potentials for framework-adsorbate interactions
    • supports both PyTorch and Tensorflow
  • High-Throughput Calculation (HTC) mode (experimental)
  • Intel OneAPI-SYCL version of the code for portability on Non-Nvidia platforms (experimental)

💃 Moves

I got the ~Moves~ like:

  • Translation Move
  • Rotation Move
  • Reinsertion Move
  • Swap (Insertion/Deletion) Move
  • Identity-Swap moves for mixtures
  • Gibbs Volume Change moves (For NVT-Gibbs)
  • Gibbs Particle Transfer moves (For NVT-Gibbs)
  • Semi-flexible framework Monte Carlo moves

🦴 Backbones & Algorithms

  • Configuration-Bias Monte Carlo (CBMC)
  • Used in swap move, reinsertion move, identity-swap move
    • The use of CBMC for swap moves can be turned off
  • Continuous-Fractional-Component (CFC) coupled with CBMC (CBCFC)
  • Ewald summation of Coulombic interactions