Computational-chemistry-agent-skills relax

Prepare DFTB+ geometry-relaxation task inputs from a user-provided structure and optimization settings. Use when the user needs ion-only or cell-coupled structural optimization.

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 "$T/quantum-chemistry/dftbplus/relax" ~/.claude/skills/jinzhezenggroup-computational-chemistry-agent-skills-relax-4a6c7d && rm -rf "$T"

manifest: quantum-chemistry/dftbplus/relax/SKILL.md

source content

DFTB+ Relax (Subskill)

Scope

This skill prepares relaxation tasks only.

It should generate:

geometry input
relaxation-capable
```
dftb_in.hsd
```
explicit optimizer/convergence controls

It should not submit or execute jobs.

Relax intent is mandatory

Before preparing inputs, classify intent:

ion-only relaxation
cell+ion relaxation
constrained relaxation (e.g., slab constraints)

If intent is ambiguous, ask for clarification.

Must provide

structure input
SK parameter set choice
optimizer settings and convergence target
SCC and k-point policies

Usually should be explicit

stress/cell update policy
fixed-atom/layer constraints
charge/spin initialization when relevant

Expected output

relaxation-task input/script layout
explicit relaxation-policy rationale
settings summary and assumptions
unresolved choices for confirmation
handoff note to
```
dpdisp-submit
```
if execution is requested