This repository is migrated to https://github.com/AtomGPTLab/chatgpt_material_explorer

ChatGPT Material Explorer 1.0

Material Explorer 1.0 is a specialized assistant for material science research. It helps users explore material properties, crystal structures, phase diagrams, and computational simulations. It provides data from sources like JARVIS-DFT, AFLOW, C2DB, and Alexandria etc. to assist in material selection, comparison, and application.

📺 Related YouTube Playlist

🎥 Watch the Playlist on YouTube

🔹 Key Features

• ✅ Fetching material properties (density, energy, bulk modulus)
• ✅ Identifying crystal structures and space groups
• ✅ Predicting bandgaps and formation energy
• ✅ Guiding simulations (DFT, MD, phase stability)
• ✅ Recommending experimental techniques

🔬 Ideal For

Researchers, engineers, and students working on material discovery and characterization. ✨

Note:

Some features may require ChatGPT subscription for compute capacity.

ChatGPT Material Exlorer Example Prompts:

There are no limits to the types of questions you can ask Material Explorer. Below are just a few examples. You can also engage in an iterative conversation, asking follow-up questions or requesting explanations of the results.

1. Find all materials containing Carbon (C) and Silicon (Si) in the JARVIS-DFT database and their total number. Present in table format.
2. Find all materials containing Carbon (C) and Silicon (Si) in the C2DB database and their total number. Present in table format.
3. Find all materials containing chemical formula MoS2 in the JARVIS-DFT database and their total number. Present in table format. (Note chemical formula should be alphabetically ordered, so O2Si not SiO2)
4. Predict properties of this Poscar file using ALIGNN for atomic structure: MySytem 1.0 1.549892767326361 -2.684493224977372 0.0 1.549892767326361 2.684493224977372 0.0 0.0 0.0 10.151391815821647 Si C 4 4 Cartesian 1.54989 -0.8948317896599827 9.52045238045808 1.54989 0.8948317896599827 4.444757380458079 0.0 0.0 6.982616849916004 0.0 0.0 1.9069218499160046 1.54989 -0.8948317896599827 7.6117778219678485 1.54989 0.8948317896599827 2.536082821967849 0.0 0.0 5.080550587658042 0.0 0.0 0.0048555876580418525
5. How do I interpret a phase diagram?
6. Can you explain the band structure of silicon?
7. Retrieve materials with the chemical formula Al2O3 from the JARVIS-DFT database and summarize their properties.
8. Find all materials containing chemical formula MoS2 in the JARVIS-DFT, Materials Project, COD and C2DB databases and their total number. Present them all in individual table format.

(If you good prompts worth sharing with others, make a pull request to this README file)

Feedback/suggestions

If you have any suggestions/feedback, please fill this form:

https://forms.gle/Dw45bpMSJQeZ2ABw7

(More details coming soon)

Disclaimer:

While we strive for accuracy, the information retrieved and analyzed by this tool is dependent on third-party sources and computational models, which may have inherent limitations or uncertainties.

This tool is intended for research and informational purposes only. It should not be used as a substitute for experimental validation or professional engineering judgment. Users are encouraged to verify critical data through independent sources before making any scientific, industrial, or commercial decisions.

By using Material Explorer 1.0, you acknowledge that:

The tool and its developers do not guarantee the accuracy, completeness, or reliability of the provided data. We are not liable for any direct or indirect damages resulting from the use of this tool or its outputs. Users are responsible for ensuring compliance with intellectual property laws, licensing agreements, and ethical guidelines when utilizing external datasets.