/tools/ofdft_nflows
ofdft_nflows
ChemAI-Lab/ofdft_nflows
11 stars2 forksPythonAdded February 4, 2026
summary
This repository implements a method for orbital-free density functional theory using continuous-time normalizing flows to optimize molecular densities. It allows for simulations of electronic densities for various molecules, contributing to the field of computational chemistry.
description
Nomalizing flows for orbita-free DFT
topics
jaxnormalizing-flowsorbital-free-dftquantum-chemistrycomputational-chemistrypython-chemistry
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