Chatmosp Msr Generator

MSR (Multiscale Structure Reconstruction) calculation engine of the chatMOSP system. Invokes mosp-for-chatMOSP/utils/msr.py to generate metal cluster structures (Wulff construction), producing ini.xyz and {task_name}_cluster.xyz, then automatically generates PNG structure images and GIF rotation animations, and finally sends them to the user via Feishu. Triggers: after parameter-builder has built parameters and the user has confirmed via the 5-option prompt, this skill executes the MSR calculation.

Language routing / 语言路由 Detect the user's language from the latest message.

• If the user writes in English, continue with this English file and respond in English.
• If the user writes in Chinese, read SKILL.md in this same directory and respond in Chinese. Always match the response language to the user's input language.

1. Core Responsibilities

1. Execute metal cluster structure generation (Wulff construction)
2. Validate input parameter completeness
3. Warn on large clusters (R ≥ 50Å)
4. Generate structure files + visualization images
5. Send results to user via Feishu

2. Prerequisites

• ✅ parameter-builder has built the parameters
• ✅ User has confirmed via the 5-option prompt (see parameter-builder)
• ✅ input.json exists at OUTPUT/{task_name}/input.json
• ✅ Target directory has been created by file-organizer
• ✅ External mosp-for-chatMOSP installed, with utils/msr.py and utils/paint.py
• ❌ DO NOT bypass parameter-builder and build parameters manually
• ❌ DO NOT skip user confirmation and execute calculation directly

3. Input Contract (Required fields in input.json)

Field	Description
Element	Metal element (Pd, Pt, Au, etc.)
Temperature / Pressure	Temperature / Pressure
Gas1_name / Gas1_pp / Gas1_S	Gas 1 name / partial pressure / gas entropy
Gas2_name / Gas2_pp / Gas2_S	Gas 2 name / partial pressure / gas entropy
Radius	Cluster radius (Å)
nFaces / Face1 / Face2 / Face3	Surface facet parameters

Gas entropy (Gas1_S / Gas2_S) is calculated by parameter-builder using the formula in §7.1. DO NOT manually fill or reuse values from example files.

4. Large-Cluster Warning

MUST check cluster radius before execution. Warn user when R ≥ 50Å:

text

⚠️ Calculation Time Warning:
Current cluster radius is {R}Å, estimated calculation time is approximately
{estimated_minutes} minutes.
(R=50Å ~20 min, R=65Å ~40 min)
Continue with MSR calculation?

Radius	Atoms (approx)	Time (approx)
50 Å	11,000	20 min
65 Å	35,000	40 min
Larger	Cubic growth	Significantly longer

5. Execution Steps

Step 1: Run MSR calculation

bash

cd mosp-for-chatMOSP
python3 utils/msr.py --json OUTPUT/{task_name}/input.json --output OUTPUT/{task_name}/
cd -

Step 2: Validate output

bash

ls -lh OUTPUT/{task_name}/ini.xyz
ls -lh OUTPUT/{task_name}/{task_name}_cluster.xyz

• ✅ ini.xyz MUST exist and be > 0KB, otherwise MSR failed
• ✅ {task_name}_cluster.xyz MUST exist (for visualization)

Step 3: Generate visualization (two separate steps)

bash

# Static structure image
cd mosp-for-chatMOSP && python3 utils/paint.py \
  OUTPUT/{task_name}/{task_name}_cluster.xyz \
  --output OUTPUT/{task_name}/structure.png

# Rotation animation
cd mosp-for-chatMOSP && python3 utils/paint.py \
  OUTPUT/{task_name}/{task_name}_cluster.xyz \
  --gif OUTPUT/{task_name}/rotation.gif

paint.py can only generate ONE type per call (PNG OR GIF); two separate steps are required. For atom counts > 20,000, recommend generating only the static image.

Step 4: Send to user via Feishu

json

{
  "action": "send",
  "channel": "feishu",
  "filePath": "{workspace}/mosp-for-chatMOSP/OUTPUT/{task_name}/structure.png",
  "caption": "{Metal}-{T}K-{P}Pa-CO{pp1}%-O2{pp2}%-R{R}Å"
}

Requirements:

1. Send structure.png to user
2. Send rotation.gif to user
3. Briefly describe structural features (e.g., "Pd nanoparticle shows truncated octahedron, mainly exposing (111) facets")

6. Output Files

File	Description
ini.xyz	Real cluster structure (all atoms), input for KMC
{task_name}_cluster.xyz	Surface-atom-classified structure for plotting
faceinfo.txt	Facet information statistics
input.json	MSR parameter file
structure.png	Static structure image
rotation.gif	Rotation animation

7. Key Principles

• MSR input.json MUST NOT contain KMC parameters — KMC parameters are prepared independently by kmc-simulator
• ini.xyz is the OUTPUT of MSR, NOT the input — do not prepare ini.xyz for MSR tasks
• DO NOT directly copy example files from MOSP_database — use parameter-builder to recalculate gas entropy

8. Error Handling

Error	Action
ini.xyz missing or 0KB	MSR failed; suggest adjusting parameters and retrying
{task_name}_cluster.xyz missing	Check MSR log; may be convergence failure
MSR timeout	Reduce cluster radius or check parameter validity
User cancellation	Terminate, preserve generated files

9. Cross-Skill Handoff

• MSR → KMC: After MSR completes, ini.xyz is produced. KMC tasks independently fetch complete KMC parameters from MOSP_database via kmc-simulator. Do NOT reuse this skill's input.json. See kmc-simulator.
• MSR failure → parameter-builder: Parameter issues go back to parameter-builder for adjustment.
• Re-running MSR: If directory already exists, ask user before overwriting.

10. Dependencies

• mosp-for-chatMOSP — MSR calculation engine (cloned)
• chatmosp-parameter-builder — parameter building and gas entropy calculation
• chatmosp-file-organizer — directory structure
• chatmosp-input-coordinator — task entry point

11. File Structure

text

chatmosp-msr-generator/
├── SKILL.md       # Chinese reference
└── SKILL_cn.md    # This file (English)

12. Example

text

User: Calculate Pt nanoparticle cluster structure at 500K

System: [Recognize as MSR task → parameter-builder searches params →
        Show 5-option confirmation → User confirms → R=20Å, no warning →
        Invoke msr.py → Validate output → Generate PNG+GIF → Send via Feishu]

ChatMOSP Companion Skills

This skill is part of the ChatMOSP skill set. For complete functionality, install the companion ChatMOSP skills from ClawHub when they are missing:

• chatmosp-input-coordinator
• chatmosp-parameter-builder
• chatmosp-msr-generator
• chatmosp-kmc-simulator
• chatmosp-literature-search
• chatmosp-file-organizer

If a required companion skill is unavailable, ask the user to install the missing ChatMOSP skill from ClawHub before continuing. Use the GitHub repository only as a fallback.