lmmentel / awesome-python-chemistry Star 1.1k Code Issues Pull requests A curated list of Python packages related to chemistry chemistry simulation molecular-dynamics computational-chemistry quantum-chemistry python-chemistry atomistic-simulations Updated Oct 8, 2024
kevingreenman / awesome-chemical-engineering-education Star 129 Code Issues Pull requests A curated list of online chemical engineering education resources education awesome chemistry cheminformatics chemical-engineering awesome-list python-chemistry cheminformatics-and-compchem Updated Dec 14, 2023
berquist / pymolresponse Star 10 Code Issues Pull requests Discussions Molecular frequency-dependent response properties for arbitrary operators python computational-chemistry quantum-chemistry hacktoberfest python-chemistry Updated Nov 25, 2024 Python
ChemAI-Lab / ofdft_nflows Star 8 Code Issues Pull requests Nomalizing flows for orbita-free DFT computational-chemistry quantum-chemistry python-chemistry normalizing-flows jax orbital-free-dft Updated Sep 20, 2024 Python
berquist / pyints Star 2 Code Issues Pull requests Tools for evaluating molecular integrals in Python. quantum-chemistry python-chemistry integrals Updated Jul 21, 2018 Python
berquist / obarasaika Star 0 Code Issues Pull requests Obara-Saika molecular integral code sandbox. quantum-chemistry python-chemistry integrals Updated Jun 1, 2021 Python