grimme-lab

grimme-lab/dxtb

Efficient And Fully Differentiable Extended Tight-Binding

1 good first / help-wanted issue · Python · last activity Sep 13, 2025

103 stars 19 forks 103 watchers Python Apache License 2.0
automatic-differentiation computational-chemistry pytorch quantum-chemistry tight-binding
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Fitting parameters to other datasets about 1 year ago
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grimme-lab/dxtb
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Efficient And Fully Differentiable Extended Tight-Binding

Python
#automatic-differentiation#computational-chemistry#pytorch#quantum-chemistry#tight-binding