Experience rare transition events between energy basins in this extended Müller-Brown simulation. Watch as particles overcome energy barriers to explore different regions of the potential energy landscape.
ICLR 2025 paper introducing DenoiseVAE, which learns adaptive, atom-specific noise distributions through a VAE framework to improve denoising-based pre-training for molecular force field prediction, outperforming fixed Gaussian noise approaches on quantum chemistry benchmarks.
ICML 2025 paper introducing SpaceFormer, a Transformer architecture that challenges the atom-centric paradigm by modeling the continuous 3D space surrounding molecules using adaptive multi-resolution grids, ranking first in 10 of 15 molecular property prediction tasks.
ICML 2025 analysis rigorously quantifying when non-conservative force models (which predict forces directly) fail in molecular dynamics, demonstrating simulation instabilities and proposing hybrid architectures that capture speed benefits without sacrificing physical correctness.
ICML 2025 methodological paper introducing SPHNet, which uses adaptive network sparsification to overcome the computational bottleneck of tensor products in SE(3)-equivariant networks, achieving up to 7x speedup and 75% memory reduction on DFT Hamiltonian prediction tasks.
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.
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.
Torrie and Valleau’s 1977 paper introducing importance sampling with non-physical distributions to overcome the sampling gap problem in Monte Carlo free-energy calculations, particularly for phase transitions.
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.
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.
Step-by-step LAMMPS tutorial for simulating copper and platinum adatom diffusion. Learn surface dynamics simulation, trajectory analysis, and how atomic mass affects diffusion for machine learning datasets.