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1. GradTDDFT GradTDDFT Public

   GradTDDFT is a JAX toolkit for differentiable Kohn-Sham DFT, TDA/full-TDDFT, and Neural XC training.

   Python 6

2. GradSCF GradSCF Public

   GradSCF is a JAX Toolkit for Hartree-Fock and Kohn-Sham Self-Consistent-Field Calculations, Differentiable SCF, Differentiable Many-Body Green Function Methods, and General Neural Network Training …

   Python

3. QHformer QHformer Public

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

   Python

4. OPTXC OPTXC Public

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

   Jupyter Notebook

5. oh-my-llm-wiki oh-my-llm-wiki Public

   A local-first agent skill for turning paper reading and research conversations into an evidence-bounded Markdown wiki.

   Python 1

6. Multi-Agent-Swarm Multi-Agent-Swarm Public

   Population-based optimization for research agents, with genetic algorithms and particle swarm optimization.

   Python