novomcp-neb¶

Transition-state search via climbing-image nudged elastic band (CI-NEB). Uses tblite (GFN2-xTB) as the driving Hamiltonian with ASE's NEB implementation.

Pre-reqs¶

Docker
CPU with 4+ cores; GPU optional
~4 GB RAM per active NEB job
20–60 minutes per transition-state search

Deploy¶

docker run -d \
  --name novomcp-neb \
  -p 8034:8034 \
  --restart unless-stopped \
  ghcr.io/NovoMCP/novomcp-neb:latest

Wire into the engine¶

export NOVOMCP_NEB_URL=http://localhost:8034

Verify¶

curl -s http://localhost:8034/health
# {"status":"healthy","tblite_version":"0.4.0","ase_version":"3.22.1"}

Tools that light up¶

find_transition_state, reactant → transition state → product path with barrier height and imaginary frequency

Env vars¶

Var	Default	Purpose
`PORT`	`8034`	HTTP listen port
`NEB_IMAGES`	`9`	Number of images along the path (odd)
`NEB_MAX_STEPS`	`100`	Convergence iteration cap
`MAX_CONCURRENT`	`2`	Simultaneous NEB jobs

Notes¶

Requires optimized reactant + product geometries as input. Pair with novomcp-nnp::optimize_geometry_nnp upstream for the endpoints.
Not intended for enzymatic or metal-catalyzed reactions where GFN2-xTB underperforms; those cases need DFT (out of scope here).
Reports barrier heights in kcal/mol and imaginary frequency in cm⁻¹.