Welcome to AtomGPTLab at JHU – advancing AI-powered atomistic materials design.
- Generative AI for Materials
- Inverse Design Workflows
- Graph Neural Networks
- Density Functional Theory
- Materials Databases
- Functional materials such as superconductors, semiconductors etc.
🚀 Featured Project: AGAPI: Atomgpt.org API
🌐 PI: Kamal Choudhary
🔬 Interested in joining us? Please fill out this form.
🌟 If you find this project useful, consider starring the repo to support open materials research!
- The JARVIS infrastructure is all you need for materials design
- ChatGPT Material Explorer
- MicroscopyGPT
Choudhary group website: https://choudhary.wse.jhu.edu/
| Name | Description | Details | Conda Package | PyPi Package |
|---|---|---|---|---|
| atomgptlab/agapi | AtomGPT.org API Usage Examples. | 📚 | ||
| atomgptlab/chatgpt_material_explorer | ChatGPT based Material Science Assistant for materials data and simulations. | 📚 | ||
| atomgptlab/jarvis-tools | JARVIS-Tools: An open-source software package for data-driven atomistic materials design | 📚 | 📦 | 📦 |
| atomgptlab/alignn | ALIGNN: Atomistic Line Graph Neural Network and force-field | 📚 | 📦 | 📦 |
| atomgptlab/jarvis_leaderboard | JARVIS-Leaderboard: Explore State-of-the-Art Materials Design Methods and Reproducible Benchmarks | 📚 | 📦 | 📦 |
| atomgptlab/atomgpt | AtomGPT: Atomistic Generative Pretrained Transformer for Forward and Inverse Materials Design | 📚 | ||
| atomgptlab/chemnlp | ChemNLP: A Natural Language Processing based Library for Materials Chemistry Text Data | 📚 | 📦 | 📦 |
| atomgptlab/atomvision | AtomVision: Deep learning framework for atomistic image data | 📚 | 📦 | |
| atomgptlab/atomqc | AtomQC: Atomistic Calculations on Quantum Computers | 📚 | 📦 | |
| atomgptlab/jarvis-tools-notebooks | A Google-Colab Notebook Collection for Materials Design | 📚 | ||
| atomgptlab/tb3py | TB3Py: Two- and three-body tight-binding calculations for materials | 📚 | 📦 | 📦 |
| atomgptlab/intermat | InterMat: Interface materials design toolkit | 📚 | 📦 | 📦 |
| atomgptlab/defectmat | DefectMat: Defect materials design toolkit | 📚 | ||
| atomgptlab/chipsff | Evaluation of universal machine learning force-fields | 📚 | 📦 | |
| atomgptlab/benchqc | A Benchmarking Toolkit for Quantum Computation | 📚 | ||
| atomgptlab/catalysismat | Examining Generalizability of AI Models for Catalysis | 📚 |
