MCP_LAMMPS
Chenghao-Wu/MCP_LAMMPS
An MCP server that enables AI assistants to set up, run, and analyze molecular dynamics simulations using LAMMPS and GAFF force fields.
14 7Apache-2.0Updated 2025-12-27
68
GoodOverview
MCP LAMMPS is a Model Context Protocol server designed to bridge AI assistants with molecular dynamics simulations via LAMMPS. It handles molecular structure conversion from SMILES, force field assignment using GAFF, input file generation, simulation monitoring, trajectory analysis, and HPC cluster job submission via SLURM.
Capabilities
- ▸LAMMPS simulation setup and execution
- ▸SMILES to 3D molecular structure conversion
- ▸GAFF force field parameter assignment
- ▸Charge calculation (Gasteiger, MMFF94, GAFF)
- ▸Real-time simulation progress monitoring
- ▸Trajectory analysis and thermodynamic property calculation
- ▸SLURM HPC cluster integration
Best for
Setting up and executing organic liquid or multi-component mixture simulations from natural language prompts, Processing SMILES strings into 3D molecular structures with assigned partial charges and force field parameters, Monitoring simulation progress and analyzing thermodynamic properties or trajectories in real time, Managing computational materials design workflows and submitting simulation jobs to SLURM HPC clusters
Works with
Claude CodeCursorGitHub Copilot
Evoa Score breakdown= Σ (score × weight)
68Task usefulness20%100 → +20.0
実タスクにどれだけ役立つか（機能の豊富さ・用途の明確さ）。 — AIによるcapabilities/use-cases解析
Code quality15%85 → +12.8
実装・指示の品質。 — AIによるSKILL.md/README解析
Maintenance15%50 → +7.5
リポジトリがどれだけ活発に保守されているか。 — GitHub 最終push日時の新しさ
Documentation12%40 → +4.8
ドキュメントの充実度・分かりやすさ。 — README/独自要約の情報量
Security15%50 → +7.5
危険・不審な挙動が無いか。 — AIによるセキュリティレビュー
Originality10%90 → +9.0
ありふれたラッパーではない独自性。 — AIによる独自性判定
Popularity8%37 → +3.0
コミュニティの採用度。 — GitHub Stars/Forks（対数スケール）
Compatibility5%75 → +3.8
対応AIエージェントの広さ。 — AIによる対応エージェント判定
Weighted total68.3 / 100
ライセンス不明/制限あり（Red）のSkillは総合スコアに0.85倍の補正を適用します。 ランキングはこのScoreのみで決まり、広告で変わりません。 算出方法の詳細 →
Security considerations
Executing molecular dynamics simulations and managing HPC cluster jobs involves local file I/O and potential command execution, requiring a trusted execution environment.
Categories
Summary and analysis are original content generated by AI Skills Rank. The skill's source text is not reproduced here — view it on the linked repository.