# ABACUS MCP Server

> Use this tool when you need to perform quantum chemistry and materials science simulations, such as structure optimization and molecular dynamics, with intelligent parameter suggestions and natural language result analysis. It solves problems in first-principles calculations, providing accurate predictions and insights into material properties. The tool takes in molecular structures and parameters as input and outputs optimized structures, energies, and other relevant data, making it ideal for researchers and scientists in materials science and quantum chemistry fields.

Canonical page: https://skillsregistry.net/skills/iflow-mcp-abacus-mcp-server  
JSON: https://api.skillsregistry.net/v1/skills/iflow-mcp-abacus-mcp-server

## Description

Enables first-principles calculations (SCF, structure optimization, molecular dynamics, etc.) for quantum chemistry and materials science using ABACUS, with intelligent parameter suggestions and result analysis through natural language.

## Trust

- **Trust score (0–1):** 0.66
- **Verification tier:** scanned
- **Last scanned:** 2026-09-01

## Facts

- **Version:** 1.0.0
- **Skill type:** atomic
- **Execution layer:** mcp-remote
- **Runtime environment:** api
- **Category:** other
- **Updated:** 2026-09-01

## Source

- **Source listing:** [Glama](https://glama.ai/mcp/servers/a688a80f36)
- **Repository:** <https://github.com/iflow-mcp/abacus-mcp-server>

## 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": "iflow-mcp-abacus-mcp-server"
    }
  }
}
```

REST: `GET https://api.skillsregistry.net/v1/skills/iflow-mcp-abacus-mcp-server` · pull for local use: `GET https://api.skillsregistry.net/v1/skills/iflow-mcp-abacus-mcp-server/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