Müller-Brown Basin MA: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the deep reactant minimum (Basin MA) of the Müller-Brown …
Molecular-Dynamics
Müller-Brown Basin MB: Langevin Dynamics Simulation
Langevin dynamics simulation showing particle motion in the product minimum (Basin MB) of the Müller-Brown potential …
Müller-Brown Potential: A PyTorch ML Testbed
GPU-accelerated PyTorch framework for the Müller-Brown potential with JIT compilation, Langevin dynamics, and …
Müller-Brown Transition: Langevin Dynamics Simulation
Extended Langevin dynamics simulation showing particle transitions between different basins of the Müller-Brown …
DenoiseVAE: Adaptive Noise for Molecular Pre-training
Liu et al.'s ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise for better molecular …
Dark Side of Forces: Non-Conservative ML Force Models
Bigi et al. critique non-conservative force models in ML potentials, showing their simulation failures and proposing …
Learning Smooth Interatomic Potentials with eSEN
Fu et al. propose energy conservation as a key MLIP diagnostic and introduce eSEN, bridging test accuracy and real …
Liquid Argon: LAMMPS Simulation
LAMMPS molecular dynamics simulation of liquid argon demonstrating fundamental liquid-state behavior and molecular …
Modernizing Rahman''s 1964 Argon Simulation
A high-fidelity replication of foundational molecular dynamics using modern software engineering practices: caching, …
Modernizing Rahman's 1964 Argon Simulation
How I used modern software engineering (caching, vectorization, and dependency locking) to reproduce a 60-year-old …
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 …
Umbrella Sampling: Monte Carlo Free-Energy Estimation
Torrie and Valleau's 1977 paper introducing Umbrella Sampling, an importance sampling technique for Monte Carlo …