chem-neb-barrier
OfficialCompute NEB activation barriers with MLIPs.
Education & Research#ase#neb#mlip#materials modeling#activation barrier#transition state#chemistry computation
Authorlearningmatter-mit
Version1.0.0
Installs0
System Documentation
What problem does it solve?
This Skill helps you calculate activation energy barriers for atomic migration or chemical reaction transition states without manually assembling and tuning an NEB workflow.
Core Features & Use Cases
- NEB barrier calculation for endpoints: Builds an NEB path between a start and end structure and optimizes intermediate images.
- Periodic and non-periodic support: Auto-detects periodic boundary conditions and outputs CIF for periodic systems or XYZ for non-periodic molecules.
- MLIP-driven energetics: Uses an MLIP model (MACE, FairChem, or MatGL) to compute forces/energies along the reaction pathway.
- Barrier visualization and export: Produces a barrier plot, trajectory, optimized path structures, and a JSON summary including barrier energy.
- Practical use cases: Solid-state diffusion barriers in crystalline materials and molecular reaction transition-state barriers.
Quick Start
Ask the Skill to compute the NEB activation barrier between start.cif and end.cif using an MLIP model (for example MACE-OMAT-0-small) and save the results to output/.
Dependency Matrix
Required Modules
matplotlibasenumpypymatgenitertools
Components
scriptsreferences
💻 Claude Code Installation
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Please help me install this Skill: Name: chem-neb-barrier Download link: https://github.com/learningmatter-mit/AtomisticSkills/archive/main.zip#chem-neb-barrier Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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