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README.md

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-title: README
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+# Isayev Lab at CMU
+
+We develop machine learning methods for chemistry and materials science at [Carnegie Mellon University](https://www.cmu.edu/). Our research spans neural network potentials, molecular generation, and AI-driven discovery of molecules and materials.
+
+**PI:** [Olexandr Isayev](https://scholar.google.com/citations?user=GnATMRoAAAAJ)
+
+## AIMNet2 Models
+
+AIMNet2 is our neural network interatomic potential for fast, accurate molecular simulations. It predicts energies, forces, charges, and Hessians at near-DFT accuracy, orders of magnitude faster.
+
+| Model | Description | Elements |
+|-------|-------------|----------|
+| [aimnet2-wb97m-d3](https://huggingface.co/isayevlab/aimnet2-wb97m-d3) | General purpose (wB97M-D3) | 14: H,B,C,N,O,F,Si,P,S,Cl,As,Se,Br,I |
+| [aimnet2-2025](https://huggingface.co/isayevlab/aimnet2-2025) | Improved intermolecular (B97-3c) | 14: H,B,C,N,O,F,Si,P,S,Cl,As,Se,Br,I |
+| [aimnet2-nse](https://huggingface.co/isayevlab/aimnet2-nse) | Open-shell / radicals (wB97M) | 14: H,B,C,N,O,F,Si,P,S,Cl,As,Se,Br,I |
+| [aimnet2-pd](https://huggingface.co/isayevlab/aimnet2-pd) | Palladium chemistry (wB97M-D3) | 14: H,B,C,N,O,F,Si,P,S,Cl,Se,Br,Pd,I |
+
+All models include 4 ensemble members in safetensors format for uncertainty estimation.
+
+## Quick Start
+
+```bash
+pip install "aimnet[hf]"
+```
+
+```python
+from aimnet.calculators import AIMNet2Calculator
+
+calc = AIMNet2Calculator("isayevlab/aimnet2-wb97m-d3")
+results = calc(
+    {"coord": coords, "numbers": atomic_numbers, "charge": 0.0},
+    forces=True,
+)
+```
+
+## Links
+
+- [GitHub](https://github.com/isayevlab) | [Lab Website](https://isayevlab.org/) | [AIMNet2 Paper](https://doi.org/10.1039/D4SC08572H)
+
+## Citation
+
+```bibtex
+@article{anstine2025aimnet2,
+  title={AIMNet2: A Neural Network Potential to Meet your Neutral, Charged, Organic, and Elemental-Organic Needs},
+  author={Anstine, Dylan and Zubatyuk, Roman and Isayev, Olexandr},
+  journal={Chemical Science},
+  year={2025},
+  publisher={Royal Society of Chemistry},
+  doi={10.1039/D4SC08572H}
+}
+```