Citations

If you use NN-xTB in your research, please cite the following preprint:

NN-xTB preprint

• Xia, Y.; Thie, A.; Soon, J.; Barca, G. M. J. Machine-Learning Adaptivity, DFT-Level Accuracy, and Semi-Empirical Quantum-Chemistry Speed with Neural-Network Extended Tight-Binding. ChemRxiv 2025. https://doi.org/10.26434/chemrxiv-2025-chlcc-v3.

@article{xia_nnxtb_2025,
  title = {Machine-Learning Adaptivity, DFT-Level Accuracy, and Semi-Empirical Quantum-Chemistry Speed with Neural-Network Extended Tight-Binding},
  author = {Xia, Yufan and Thie, Albert and Soon, Joshua and Barca, Giuseppe Maria Junior},
  year = {2025},
  journal = {ChemRxiv},
  doi = {10.26434/chemrxiv-2025-chlcc-v3},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv-2025-chlcc-v3}
}