mat-kinetic-monte-carlo

What problem does it solve?

Kinetic Monte Carlo (KMC) enables long-timescale, rare-event dynamics by evolving a system through discrete elementary events with physically consistent, rejection-free time advancement.

Core Features & Use Cases

• Rare-event kinetics via continuous-time Markov jumps: advances time using the correct exponential waiting-time distribution (residence-time/Gillespie direct method) rather than time-step approximations.
• Lattice KMC engine with event bookkeeping: builds a fixed site network, samples enabled hop events with rate-weighted selection, and updates affected event rates locally for efficiency.
• Physics guardrails for thermodynamic consistency: supports Arrhenius/TST-style rate models and includes a detailed-balance/microreversibility validation script to detect inconsistent rate choices.
• Transport postprocessing: analyzes KMC traces to compute tracer and collective diffusivities and the Haven ratio using an Einstein-relation approach.
• Use case: model ionic diffusion (or defect/migration-mediated transport) on a known sublattice where activated hops dominate over direct molecular dynamics.

Quick Start

Run lattice KMC by building a lattice from a CIF, then executing the engine with a configuration JSON that specifies temperature, prefactor, barrier, initial occupied sites, and output directory.