Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation showing liquid argon behavior.
Materials
Replicating Rahman's 1964 Liquid Argon Simulation
Recreating the foundational 1964 molecular dynamics simulation with modern Python and LAMMPS, testing whether Rahman's …...
Beyond 2D: Exploring the GEOM Dataset for 3D Molecular Conformer Generation
Learn how GEOM transforms 2D molecular graphs into dynamic 3D conformer ensembles for molecular machine learning …
Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX
Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …
Copper Adatom Diffusion on Cu(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation showing copper adatom diffusion on a Cu(100) surface.
LAMMPS Tutorial: Copper Adatom Diffusion
Complete LAMMPS tutorial for simulating copper surface diffusion and generating machine learning training data. Includes …
Platinum Adatom Diffusion on Pt(100) Surface
Complete LAMMPS tutorial for simulating platinum adatom diffusion and generating machine learning training data. Learn …
Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation showing platinum adatom diffusion on a Pt(100) surface.
Generating Mini-Protein Trajectories with GROMACS
Build systematic GROMACS workflows for simulating mini-proteins across multiple amino acids to generate diverse MD …