python-chemistry

There are 5 repositories under python-chemistry topic.

lmmentel / awesome-python-chemistry
A curated list of Python packages related to chemistry
atomistic-simulations chemistry computational-chemistry molecular-dynamics python-chemistry quantum-chemistry simulation
1040
kevingreenman / awesome-chemical-engineering-education
A curated list of online chemical engineering education resources
awesome-list chemical-engineering awesome cheminformatics cheminformatics-and-compchem chemistry education python-chemistry
103
berquist / pymolresponse
Molecular frequency-dependent response properties for arbitrary operators
python quantum-chemistry computational-chemistry python-chemistry hacktoberfest
Language:Python 8
RodrigoAVargasHdz / ofdft_normalizing-flows
Nomalizing flows for orbita-free DFT
jax normalizing-flows orbital-free-dft quantum-chemistry computational-chemistry python-chemistry
Language:Python 8
berquist / pyints
Tools for evaluating molecular integrals in Python.
python-chemistry integrals quantum-chemistry
Language:Python 2
berquist / obarasaika
Obara-Saika molecular integral code sandbox.
python-chemistry quantum-chemistry integrals
Language:Python