/tools/PyFock-GUI

PyFock-GUI

manassharma07/PyFock-GUI

10 stars2 forksPythonWebsiteAdded February 5, 2026
summary

PyFock-GUI is an interactive web application that enables users to perform density functional theory (DFT) calculations on molecules. It supports various exchange-correlation functionals and basis sets, allowing for the prediction of molecular properties and visualization of molecular orbitals in real-time.

description

A streamlit web application for running PyFock interactively on the web or your own PC.

topics

density-functional-theorydftguimolecular-orbitalsnumbapyscfquantum-chemistrydensity-cubeelectronic-structure-theorypyfock

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