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NN-xTB: density functional accuracy at semi empirical speed with neural network extended tight binding

Yufan Xia1, Albert Thie1, Joshua Soon1

  • 1QDX Technologies Pte. Ltd., Canberra, Australia.

Summary

We developed a neural network method to improve the accuracy of molecular modeling. This approach achieves high accuracy at a low computational cost, making large-scale simulations feasible.