Computational-chemistry-agent-skills neb

Prepare ASE NEB workflow tasks with backend-agnostic controls. Use when the user needs reaction-path optimization between initial/final states with explicit image construction, spring settings, and convergence controls.

install

source · Clone the upstream repo

git clone https://github.com/jinzhezenggroup/computational-chemistry-agent-skills

Claude Code · Install into ~/.claude/skills/

T=$(mktemp -d) && git clone --depth=1 https://github.com/jinzhezenggroup/computational-chemistry-agent-skills "$T" && mkdir -p ~/.claude/skills && cp -r "$T/atomistic-workflows/ase/ase-workflows/neb" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-neb && rm -rf "$T"

manifest: atomistic-workflows/ase/ase-workflows/neb/SKILL.md

source content

ASE NEB Workflow (Subskill)

Scope

This subskill prepares NEB workflow tasks only.

It should generate:

NEB workflow script with image setup
optimizer/spring/convergence settings
output policy for path and barriers

Must provide

initial and final structures
selected backend adapter
number of images
optimizer and convergence policy

Usually should be explicit

interpolation policy
climbing-image setting
spring-constant policy

Expected output

NEB workflow script/layout
image/convergence summary
assumptions and unresolved choices
handoff note to
```
dpdisp-submit
```
if execution is requested