This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. Goals of this project are create a high-level ...
Paul Pu Liang, Yiwei Lyu, Xiang Fan, Zetian Wu, Yun Cheng, Jason Wu, Leslie Chen, Peter Wu, Michelle A. Lee, Yuke Zhu, Ruslan Salakhutdinov, Louis-Philippe Morency NeurIPS 2021 Datasets and Benchmarks ...
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