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1. 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 2

2. QHformer QHformer Public

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

   Python

3. OPTXC OPTXC Public

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

   Jupyter Notebook

4. oh-my-auto-research oh-my-auto-research Public

   Forked from AetherMindHarness/oh-my-auto-research

   Standards for letting AI agents conduct real research — autonomously, verifiably, and without trusting them to grade their own homework.

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. auto-basis-improvement auto-basis-improvement Public

   Autoresearch-style infrastructure for discovering adaptive small basis sets, starting from a 3-21G candidate and comparing it against immutable large-basis reference data.

   Python