🌊 Molecular Dynamics · Molecular Dynamics / AIMD
Methodology
Molecular dynamics simulation reproduces how materials evolve over time at the atomic scale. AIMD pairs first-principles accuracy with dynamic sampling and is the gold standard for studying interfacial processes, ion transport and thermodynamic properties.
Applications
Related projects
AIMD simulation ★ Flagship
First-principles-accurate dynamics — flagship scenario
Radial distribution function
Local structure analysis
Interfacial processes
SEI formation / wetting behavior
Free energy surfaces
Metadynamics enhanced sampling
Case Studies
FAQ
Routine sampling runs 50–100 ps, and with enhanced sampling we can cover nanosecond-scale processes. The sampling strategy is fixed after final review by Bian Xiaobo.
AIMD is delivered in 7 days (industry average 30 days); classical MD in 3–5 days.
For critical systems we go straight to AIMD or first train a machine-learning potential — we refuse to "force a calculation with the wrong force field".
Includes the Computational Traceability Report: ensemble, time step, thermostat algorithm and trajectory files are all archived.