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ericchansen / rxnlvl
Forked from eutactic/rxnlvlA simple python package for drawing attractive chemical reaction energy level diagrams
Curated list of resources for the Design of Experiments (DOE)
A library for the evaluation of molecular integrals of the generalized relativistic pseudopotential operator over Gaussian functions
A Library for Gaussian Processes in Chemistry
A convenient interface to xtb (and CREST) in Avogadro 2
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Basis set optimization library for quantum chemistry
Resources for and by the #codingForChemists Discord community!
Basis set optimization library for quantum chemistry
Practical Cheminformatics Tutorials
Efficient, high-accuracy electronic structure code for intermolecular interactions
An open-source, online textbook introducing Python programming to chemistry students
A repository for quantum chemistry basis sets