atzberg/mlmod
Machine learning package for data-driven modeling and simulation of particle systems, materials, and complex fluids (interfaces with LAMMPS MD package)
This tool helps scientists and engineers working with particle systems, materials, and complex fluids to develop and run advanced simulations. Instead of relying solely on traditional hand-crafted equations, you can feed in your own experimental or theoretical data to train machine learning models. These models then guide the simulation, producing more accurate predictions for how your system behaves under different conditions.
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Use this if you are performing molecular dynamics simulations with LAMMPS and want to incorporate data-driven machine learning models to predict particle dynamics, forces, or other properties of interest.
Not ideal if you are not using LAMMPS for your simulations or if you prefer to rely exclusively on traditional physics-based analytical models without integrating learned components.
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Language
C++
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Last pushed
Sep 24, 2025
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