nvalchemi Minimum-Energy Paths (MEP)

Overview

nvalchemi.dynamics.mep provides tools for computing minimum-energy paths between reactant and product structures. A path is an ordered band of structures called images. Many paths are optimized together in one Batch: every image is one graph, and the images of a path share a group_layout group. NEB is currently the only path-optimization method.

Details (force equations, method signatures, a full manual-hooks example) live in docs/userguide/dynamics_mep.md. The end-to-end workflow (IDPP, climbing-image NEB with AIMNet2-rxn, diagnostics CSV) is examples/advanced/11_batched_neb.py. Upstream skills: nvalchemi-data-structures (Batch, group_layout), nvalchemi-dynamics-api (FIRE2, FusedStage), and nvalchemi-dynamics-hooks (hook stages and ordering).