Computational-chemistry-agent-skills relax

Prepare ASE geometry-optimization workflow tasks with backend-agnostic controls. Use when the user needs structural relaxation while selecting optimizer, convergence target, constraints, and output trajectory policy independently of calculator backend.

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 "$T/atomistic-workflows/ase/ase-workflows/relax" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-relax && rm -rf "$T"

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

source content

ASE Relax Workflow (Subskill)

Scope

This subskill prepares relaxation workflow tasks only.

It should generate:

optimizer workflow script (
```
BFGS
```
/
```
FIRE
```
etc.)
convergence policy (
```
fmax
```
, max steps)
constraints and trajectory/log policy

Must provide

structure input
selected backend adapter
optimizer choice
force threshold and step limits

Usually should be explicit

fixed-atom/layer constraints
stress-aware relaxation policy
restart behavior

Expected output

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