Issue Template of Build-Your-Agent Project

[SchrodingersCattt]

1. If you want to propose your idea

[Title of requirement/idea]

Background and objectives

1. Research scenario: Describe your research scenario or problem area (such as material chemistry, biomedicine, computational simulation, etc.).

• Example: In protein molecular dynamics simulation, it is necessary to quickly extract hydrogen bond distribution from trajectory files and compare it with literature results.

2. Current pain points: Repetitive manual operations/poor cross-system data sharing/high threshold of professional knowledge, etc.

   • Example: Manual analysis is time-consuming and relies on experience. It is hoped that the Agent will automatically call VMD/OVITO scripts and generate batch analysis and visualization reports.

3. Expected results: How do you want the Agent to solve this problem? We encourage decomposing tasks as much as possible

• Example 1: Rapid screening of catalyst surface adsorption energy

Input: catalyst crystal surface structure (POSCAR format) + gas molecule library (xyz format)
→ Step 1 Structural preprocessing: call ASE to automatically build slab model, use pymatgen for symmetry optimization
→ Step 2 Adsorption site enumeration: use CatKit to generate possible adsorption sites (TOP/HCP/FCC)
→ Step 3 Automatically submit calculations: schedule DFT calculations through the Bohrium platform (ABACUS input template)
→ Step 4 Result analysis: extract adsorption energy and write it into a structured table (CSV), and automatically resubmit abnormal values
Output: adsorption energy ranking with confidence rating + CIF file of optimal structure

• Example 2: Calculation of detonation properties of energetic materials

Input: molecular structure + potential function + impact direction and impact velocity range
→ Step 1 Structure prediction: call OMC25 for molecular crystal structure prediction (multi-configuration)
→ Step 2 Stability ranking: select the most stable structure based on density/energy
→ Step 3 Detonation velocity simulation: use LAMMPS program to perform multi-scale shock technique (MSST) calculation from large to small impact velocity
→ Step 4 Post-processing: automatically find the points before and after the decomposition on the P-V curve, and use the Hugoniot equation to fit the detonation pressure and detonation velocity of the Chapman-Jouget point
Output: detonation pressure and detonation velocity of the Chapman-Jouget point

Suggested solution (optional)

• Is there existing MCP tools or agents but not enough to meet the function?

• Do you have a preliminary technical path (such as tool combination, algorithm ideas)?

• Do you want to collaborate on development?

Additional information

• Related tools/data sources: software involved (such as LAMMPS, ASE), data formats (such as HDF5), and literature.

• Urgency/priority: ⭐️⭐️⭐️ (high, medium, low)

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2. If you want to contribute your code

[Tool contribution title]

Tool basic information

• Function description: The core function of the tool (1~2 sentences).

  • Example: Data cleaning and format conversion tool based on dpdata

• Input/output specification: Input data type, output format.

  • Example: Input xyz → Output deepmd/npy; fmax = 50

• Dependencies: Dependent frameworks/libraries (such as dpdata, PyTorch, RDKit).

Adaptation status

• Already encapsulated in accordance with the MCP protocol

• Provide standardized API

• Existing call examples (with bohrium notebook or colab link)

• Need community assistance in adaptation

General supplementary notes

1. Community interaction: Before submitting an issue, please check the \[Tool Index]\(link) and \[Project Roadmap]\(link) to avoid duplication.

2. Collaboration invitation: If you need to form a team for development, you can @ members of related fields in the issue or add the 💬 Discussion/Collaboration tag.

3. Reward mechanism: High-quality tools and requirements will be marked as 🏆 Featured and displayed on the community homepage.

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