Basic Examples#
These examples introduce the core nvalchemi-toolkit workflow to users familiar with tools like ASE. Each script focuses on one feature set and runs end-to-end on a single GPU in under 60 seconds.
01 — Data Structures: AtomicData and Batch API. 02 — Geometry Optimization: FIRE optimizer with NeighborListHook and ConvergenceHook. 03 — ASE Integration: Loading ASE structures, FreezeAtomsHook on a surface system. 04 — NVE MD: Microcanonical dynamics, WrapPeriodicHook, EnergyDriftMonitorHook. 05 — NVT MD: Langevin thermostat, thermalization, LoggingHook to CSV.
AtomicData and Batch: Graph-structured molecular data
FIRE Geometry Optimization with Lennard-Jones Argon
ASE Integration: Real Molecular Structures in nvalchemi-toolkit
Canonical (NVT) Molecular Dynamics with Langevin Thermostat