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GradDFT

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GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

deep-learningdensity-functional-theorydifferentiable-computingflaxjaxpyscfpythonquantum-chemistryscientific-computing
Creat：2023-05-16T00:18:25
Update：2025-03-07T09:06:15
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