Introduction

This web UI is for simple computational chemistry calculations with Psi4:

Single-Point Calculation

Geometry Optimization

Frequency Analysis

Installation

You will need Anaconda for this app.

• Clone this repo: Open terminal

git clone https://github.com/phatdatnguyen/psi4-webui

• Create and activate Anaconda environment:

cd psi4-webui
conda create -p ./psi4-env python=3.12
conda activate ./psi4-env

• Install packages:

pip install rdkit
conda install psi4 -c conda-forge/label/libint_dev -c conda-forge
pip install nglview
pip install gradio
pip install gradio_molecule2d

Start web UI

To start the web UI:

conda activate ./psi4-env
python webui.py