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Generally Applicable Atomic-Charge Dependent London Dispersion Correction

Block2 Preview ⭐ 51

Efficient parallel quantum chemistry DMRG in MPO formalism

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

Simple Dftd3 ⭐ 41

reimplementation of the DFT-D3 program

Automatic MR based on PySCF

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