Explore each method

Each page explains what one method can resolve, what that resolution costs, which questions we study with it, and how its results support the next scale.

Å-nm electrons · DFTnm atoms · MLFF / fixed rules10 nm-µm beads · collective motion
0.1-1 nm

Density Functional Theory (DFT)

DFT calculates how electrons are distributed, revealing energy changes, atomic forces, and reactive regions for selected molecular structures.

1-10 nm

Machine-Learning Force Fields

A model trained on quantum calculations predicts forces for reactive and aqueous simulations at larger sizes and longer times than direct electronic calculations.

1-100 nm

All-Atom Molecular Dynamics

All-atom molecular dynamics follows every atom with fixed interaction rules, reaching the trajectories needed to study structure, transport, and relaxation.

10 nm - 1 μm

Mesoscale Modeling

Coarse-graining groups several atoms into simplified units to reach larger systems and longer collective motion.