Pinned Loading

1. QHformer QHformer Public

   SO(3)-Equivariant Hamiltonian Prediction with Hybrid Attention - A novel neural network for quantum chemistry

   Python

2. GradTDDFT GradTDDFT Public

   JAX research toolkit for differentiable TDDFT: strict-JAX SCF, TDA/Casida TDDFT, Neural Network XC/RSH training, spectra, integrals, and CUDA J/K experiments.

   Python

3. OPTXC OPTXC Public

   This is a project for optimization of Exchange-Correlation Functionals in LR-TDDFT calculations.

   Jupyter Notebook