🌐 AtomGPT.org API (AGAPI)

AGAPI provides a simple way to interact with AtomGPT.org, enabling Agentic AI materials science research through intuitive APIs.

A significant amount of time in computational materials design is often spent on software installation and setup — a major barrier for newcomers.

AGAPI removes this hurdle by offering APIs for prediction, analysis, and exploration directly through natural language or Python interfaces, lowering entry barriers and accelerating research.

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📖 Table of Contents

• 🧠 Capabilities & Example Prompts
  • 1️⃣ Access Materials Databases
  • 2️⃣ Graph Neural Network Property Prediction
  • 3️⃣ Graph Neural Network Force Field
  • 4️⃣ X-ray Diffraction → Atomic Structure
  • 5️⃣ Live arXiv Search
  • 6️⃣ Web Search
  • 7️⃣ Visualize Atomic Structures
  • 8️⃣ General Question Answering
  • 9️⃣ Structure Manipulation
  • 🔟 Voice Chat Interaction
• 🚀 Quickstart
  • Colab Notebook
  • Python SDK
• 🎥 YouTube Demos
• 📚 References
• ❤️ Note

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🧠 Capabilities & Example Prompts

AGAPI supports natural language interaction for a wide range of materials science tasks.
Each section below includes a prompt example and expected output.

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1️⃣ Access Materials Databases

Prompt:

List materials with Ga and As in JARVIS-DFT

Response:
Displays all GaAs-containing entries from the JARVIS-DFT database.

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2️⃣ Graph Neural Network Property Prediction (ALIGNN)

Prompt:

Predict properties of this POSCAR using ALIGNN

(Upload a POSCAR, e.g. example POSCAR file)

Response:
Returns AI-predicted material properties (formation energy, bandgap, etc.).

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3️⃣ Graph Neural Network Force Field (ALIGNN-FF)

Prompt:

Optimize structure from uploaded POSCAR file using ALIGNN-FF

(Upload a POSCAR, e.g. example file)

Response:
Generates optimized structure and energy data.

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4️⃣ X-ray Diffraction → Atomic Structure

Prompt:

Convert XRD pattern to POSCAR

(Upload an XRD file, e.g. example XRD file)

Response:
Predicts atomic structure that best matches the uploaded diffraction pattern.

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5️⃣ Live arXiv Search

Prompt:

Find papers on MgB₂ in arXiv. State how many results you found and show top 10 recent papers.

Response:
Summarizes and lists the latest publications from arXiv related to MgB₂.

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6️⃣ Web Search

Prompt:

Search for recent advances in 2D ferroelectric materials.

Response:
Fetches and summarizes up-to-date information from web sources on the requested topic.

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7️⃣ Visualize Atomic Structures

Prompt:

Visualize the crystal structure of Silicon in 3D.

Response:
Generates a 3D interactive visualization of the given structure (CIF or POSCAR).

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8️⃣ General Question Answering

Prompt:

Explain the difference between DFT and DFTB.

Response:
Provides a concise explanation with context and examples.

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9️⃣ Structure Manipulation

Prompt:

Replace oxygen atoms with sulfur in this POSCAR.

Response:
Outputs a modified POSCAR file with requested atomic substitutions.

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🔟 Voice Chat Interaction

Prompt (spoken):

What is the bandgap of silicon?

Response (spoken):

The bandgap of silicon is approximately 1.1 eV.

Enables voice-based chat for hands-free interaction with materials science tools.

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🚀 Quickstart

Colab Notebook

Try AGAPI instantly in Google Colab:
👉 AGAPI Example Notebook

Python SDK

For detailed SDK usage:
👉 agapi/README.md

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🎥 YouTube Demos

Watch AGAPI in action on YouTube:
🎬 AGAPI Demo Playlist

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📚 References

1. Choudhary, K. et al., IMMI. 2025.
2. Choudhary, K. et al., Comput. Mater. Sci. 2025.
3. Choudhary, K. et al., J. Phys. Chem. Lett. 2024.

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❤️ Note

“AGAPI (ἀγάπη)” is a Greek word meaning unconditional love.

DISCLAIMER

AtomGPT.org can make mistakes. Please verify important information.

We hope this API fosters open, collaborative, and accelerated discovery in materials science.