Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown potential energy surface.
Computational Chemistry
12 posts tagged with Computational Chemistry.
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential energy surface.
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown potential energy surface.
Implementing the Müller-Brown Potential in PyTorch
A practical guide to implementing the Müller-Brown potential energy surface in PyTorch, comparing analytical derivatives with automatic …
Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation showing liquid argon behavior.
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 applications.
Can You Hear the Shape of a Molecule? (Part Three)
Analysis of molecular shape recognition: using supervised learning to test if labels can reveal patterns in Coulomb matrix eigenvalues.
Can You Hear the Shape of a Molecule? (Part Two)
Unsupervised clustering analysis shows why Coulomb matrix eigenvalues struggle with larger alkanes—with separability metrics.
Can You Hear the Shape of a Molecule?
Explore molecular shape recognition using Coulomb matrix eigenvalues. Analysis of alkane isomers from data generation to classification limits.
Learning About Coulomb Matrices for Molecular ML
Learn about Coulomb matrices for molecular ML: understand how they encode 3D structure, why they're rotation-invariant, and their practical …
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.