Can we create a SMILES-like notation for nanomaterials? A collaborative workshop tackles the challenge of representing complex, multi-component nanomaterials with a proposed extension to the established InChI system.
ICML 2025 paper proposing energy conservation metrics as critical diagnostics for machine learning interatomic potentials and introducing eSEN, a novel architecture designed to bridge the gap between test-set accuracy and real simulation performance on materials property prediction.
Explore the molecular dynamics of liquid argon in this fundamental LAMMPS simulation. This classic system demonstrates liquid-state behavior and serves as a benchmark for molecular dynamics methods.
I replicated Rahman’s landmark 1964 liquid argon molecular dynamics simulation using modern tools, building a production-grade Python analysis pipeline with intelligent caching, vectorization, and type safety to bridge vintage science with contemporary software engineering.
The foundational 1984 paper introducing EAM, a semi-empirical many-body interatomic potential that incorporates density functional theory concepts to accurately simulate metallic systems while maintaining computational efficiency comparable to pair potentials.
Lennard-Jones’s 1932 theoretical paper applying quantum mechanical potential energy surfaces to gas-solid interactions, providing the first unified framework explaining both physisorption and chemisorption as different regions of the same energy landscape.
Learn to align molecular structures and point clouds using the Kabsch algorithm, with differentiable implementations for modern ML frameworks.
Watch copper atoms move across a crystal surface in this molecular dynamics simulation. This video demonstrates surface diffusion mechanisms important for understanding catalysis and crystal growth processes.
Visualize platinum atom diffusion on crystal surfaces in this LAMMPS molecular dynamics simulation. Understand surface mobility mechanisms crucial for catalysis and materials design.
A complete input-to-analysis workflow for simulating adatom diffusion on FCC metal surfaces using LAMMPS and EAM potentials, providing comparative datasets for copper and platinum that demonstrate how atomic mass and bonding strength affect surface dynamics, with automated Python analysis generating publication-ready visualizations.