neb

Name: neb
Author: jinzhezenggroup

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How to install neb?

jinzhezenggroup/computational-chemistry-agent-skills/neb

$npx -y skills add jinzhezenggroup/computational-chemistry-agent-skills --skill neb

Installs into the current project.

Summary

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.

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SKILL.md

1	# ASE NEB Workflow (Subskill)
2
3	## Scope
4
5	This subskill prepares NEB workflow tasks only.
6
7	It should generate:
8
9	- NEB workflow script with image setup
10	- optimizer/spring/convergence settings
11	- output policy for path and barriers
12
13	## Must provide
14
15	- initial and final structures
16	- selected backend adapter
17	- number of images
18	- optimizer and convergence policy
19
20	## Usually should be explicit
21
22	- interpolation policy
23	- climbing-image setting
24	- spring-constant policy
25
26	## Expected output
27
28	1. NEB workflow script/layout
29	1. image/convergence summary
30	1. assumptions and unresolved choices
31	1. handoff note to `dpdisp-submit` if execution is requested

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