theochem / chemtools Star 48 Code Issues Pull requests Discussions A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations. conceptual-dft population-analysis atoms-in-molecules molecular-orbital-theory density-matrices kinetic-energy-density Updated May 23, 2024 Python
theochem / cuGBasis Star 1 Code Issues Pull requests High performance CUDA/Python library for computing quantum chemistry density-based descriptors for larger systems using GPUs. python gpu quantum cuda quantum-chemistry electron-density conceptual-dft atoms-in-molecules Updated Jun 18, 2024 Cuda
javialra97 / autoCDFT Star 0 Code Issues Pull requests an automated c-DFT analysis chemistry conceptual-dft Updated Dec 3, 2019 Python