Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX
Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX for ML applications.
Computational-Chemistry
9 posts tagged with computational-chemistry.
LAMMPS Simulation: Pt Adatom Diffusion on Pt(100) Surface
Build LAMMPS molecular dynamics simulations of platinum surface diffusion. Setup and analysis tutorial for generating trajectory data.
Copper Adatom Diffusion on Cu(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation showing copper adatom diffusion on a Cu(100) surface.
Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation
LAMMPS molecular dynamics simulation showing platinum adatom diffusion on a Pt(100) surface.
Simulating Cu Adatom Diffusion with LAMMPS
Learn LAMMPS molecular dynamics: simulate copper adatom diffusion on Cu(100) surfaces with setup guide and trajectory analysis.
Generating Mini-Protein Trajectories with GROMACS
Build GROMACS workflows for simulating mini-proteins across multiple amino acids. Generate diverse MD trajectories for machine learning.
Mini-Protein Trajectory Generation
GROMACS workflows for simulating amino acid dipeptides, creating diverse datasets for machine learning studies of protein dynamics beyond typical …
LAMMPS Adatom Diffusion Series
Molecular dynamics simulations studying atomic diffusion on metal surfaces, designed to generate high-quality trajectory data for machine learning …
Molecular Descriptors for Chemistry ML
Systematic exploration of molecular descriptors for machine learning applications, featuring detailed analysis of Coulomb matrices and constitutional …