A workflow-style system to run Votca XTP

BeerMol is a small Python script to display the molecule in real time during quantum chemical calculation.

generate GTO basis sets using polynomial expansion.scripted in python to worked with PSI4.

Make 2D and 3D interactive plots of electron density from an SCF calculation

Library of optimized exponents and contraction coefficients for Gaussian basis sets in quantum chemistry, and Python code for optimizing them.

I can't believe it's NonAbelian!

PyQuante - modified files by Globulion

Calculates the DFT-C correction for basis set superposition error.

HORTON: Helpful Open-source Research TOol for N-fermion systems

A Smaller Computational Chemistry DataBase

A Toolbox for Post-Processing Quantum Chemical Wavefunction Data

TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

Automated ML protocols that start from databases in csv files and produce publication-quality results, including 1) R2, MAE, RMSE of training, validation and test sets, 2) SHAP analysis, 3) Cross validation and x/y shuffle tests, 4) and more! Since random seeds are used, the same results can be reproduced when using the same csv file and input o…

Utilities for generating entos Qcore input files and app tests, with the current focus on periodic xTB

This is a web application using the pychemcurv module for local curvature analyzes of molecules

adcc: Seamlessly connect your QC program to ADC

Parallel finite difference optimization and hessians from arbitrary single point energies

Stand-alone thermochemistry in python for ORCA and Gaussian.

PyTorch Autodiff DFT-D4 Implementation.