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Materials - Page 2

Computational Chemistry
Embedding energy and effective charge functions for Ni and Pd from the original EAM paper

Embedded-Atom Method: Impurities and Defects in Metals

Daw and Baskes's foundational 1984 paper introducing the Embedded-Atom Method (EAM), a many-body potential for metal …

Computational Chemistry
Schematic showing atom-surface interaction using the method of images

Adsorption and Diffusion on Surfaces

Lennard-Jones's 1932 foundational paper introducing potential energy surface models to unify physical and chemical …

Scientific Computing
Molecular structure alignment showing protein conformations and RMSD calculation

Kabsch Algorithm: NumPy, PyTorch, TensorFlow, and JAX

Learn about the Kabsch algorithm for optimal point alignment with implementations in NumPy, PyTorch, TensorFlow, and JAX …

Computational Chemistry
Copper adatom trajectory on Cu(100) surface

Copper Adatom Diffusion on Cu(100): LAMMPS Simulation

LAMMPS molecular dynamics simulation of copper adatom diffusion on a Cu(100) surface, showing atomic mobility …

Computational Chemistry
Schematic showing atom-surface interaction

Platinum Adatom Diffusion on Pt(100): LAMMPS Simulation

LAMMPS molecular dynamics simulation of platinum adatom diffusion on a Pt(100) surface, showing atomic mobility …

Scientific Computing
Energy conservation plot showing kinetic, potential, and total energy oscillations for a copper adatom diffusion simulation

Automated Adatom Diffusion Workflow

Python-wrapped reference implementation for surface diffusion simulations using LAMMPS and EAM potentials, with …