94 skills found · Page 1 of 4
pyscf / PyscfPython module for quantum chemistry
lmmentel / Awesome Python ChemistryA curated list of Python packages related to chemistry
psi4 / Psi4Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python
awslabs / Dgl LifesciPython package for graph neural networks in chemistry and biology
bjodah / Chempy⚗ A package useful for chemistry written in Python
MolSSI / Cookiecutter CmsPython-centric Cookiecutter for Molecular Computational Chemistry Packages
rxn4chemistry / Rxn4chemistryPython wrapper for the IBM RXN for Chemistry API
kevingreenman / Awesome Chemical Engineering EducationA curated list of online chemical engineering education resources
spectrochempy / SpectrochempySpectroChemPy is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python
theochem / IodataPython library for reading, writing, and converting computational chemistry file formats and generating input files.
rpmuller / Pyquante2Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
sandbox-quantum / TangeloA python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
awesome-panel / Panel Chemistry🧪📈 🐍. The purpose of the panel-chemistry project is to make it really easy for you to do DATA ANALYSIS and build powerful DATA AND VIZ APPLICATIONS within the domain of Chemistry using using Python and HoloViz Panel.
RagnarB83 / AshASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit solution, crystal or protein environment.
chenggroup / Ai2 KitA command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.
open-atmos / PySDMPythonic particle-based (super-droplet) cloud microphysics (and aqueous-chemistry) package with box, parcel & 1D/2D prescribed-flow examples in Python, Julia and Matlab
KingsburyLab / PyEQLA Python library for solution chemistry
ChiCheng45 / GaussiumA Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
harirakul / Chemlib🧪 A comprehensive chemistry library for Python.
simonom / PyCHAMPyCHAM: CHemistry with Aerosol Microphysics in Python box model for Windows, Linux and Mac
