# ypotheto-compchem-mcp

> ypotheto-compchem-mcp — ypotheto-compchem-mcp. Use this tool when you need to interact with computational chemistry tools using natural language, enabling tasks such as molecule building and electronic structure calculations. It solves problems in molecular modeling, spectroscopy, and dynamics, providing outputs like optimized geometries and vibrational spectra. Inputs include molecular descriptions and calculation parameters, with outputs available in various formats for further analysis.

Canonical page: https://skillsregistry.net/skills/ypotheto-compchem-mcp  
JSON: https://api.skillsregistry.net/v1/skills/ypotheto-compchem-mcp

## Description

Enables natural language interaction with computational chemistry tools including molecule building, electronic structure calculations, geometry optimization, vibrational spectroscopy, and molecular dynamics, powered by RDKit, PySCF, and ASE.

## Trust

- **Trust score (0–1):** 0.42
- **Verification tier:** scanned
- **Last scanned:** 2026-08-30

## Facts

- **Version:** 1.0.0
- **Skill type:** atomic
- **Execution layer:** mcp-remote
- **Runtime environment:** api
- **Category:** other
- **Updated:** 2026-08-30

## Source

- **Source listing:** [Glama](https://glama.ai/mcp/servers/iotrtl2m6k)
- **Repository:** <https://github.com/ypotheto/compchem-mcp>

## Use it

Resolve this record through the SkillsRegistry MCP server (no auth, read-only):

```
claude mcp add --transport http --scope user skillsregistry https://api.skillsregistry.net/mcp
```

```json
{
  "jsonrpc": "2.0",
  "id": 1,
  "method": "tools/call",
  "params": {
    "name": "get_skill",
    "arguments": {
      "slug": "ypotheto-compchem-mcp"
    }
  }
}
```

REST: `GET https://api.skillsregistry.net/v1/skills/ypotheto-compchem-mcp` · pull for local use: `GET https://api.skillsregistry.net/v1/skills/ypotheto-compchem-mcp/pull`

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SkillsRegistry indexes agent skills from public registries and GitHub. Skills we have analysed are scanned with Circle-IR and scored on six dimensions; each listing states its scan coverage. More: https://skillsregistry.net/llms.txt