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Search results for python pyscf
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4 search results found
Tencirchem
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45
Quantum computational chemistry based on TensorCircuit
Graddft
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45
Grad-DFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Neuralxc
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24
Implementation of a machine learned density functional
Pyautomr
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9
Automatic MR based on PySCF
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