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posted on 2024-08-09, 12:04 authored by Marvin Friede, Christian Hölzer, Sebastian Ehlert, Stefan Grimme
Supporting Information for "dxtb - An Efficient And Fully Differentiable Framework For Extended Tight-Binding"

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    Journal of Chemical Physics

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    Keywords

    automatic differentiationtight-bindingpytorchquantum chemistryxtb

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    CC BY-NC 4.0

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