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basis_set_format_converter

This is a web application/ onilne tool that allows you to enter a basis set in the form of text input for a variety of Quantum Chemistry softwares, and convert it to another format.

cluster-opt-bgo

Bayesian Global Optimization for Minimum Energy Cluster Identification

crystalvisualizer

An android app that uses the open source JSmol library to display .CIF files for viewing crystal structures.

crysx-compchem-file-converter

This online tool allows you to enter a molecular geometry file in various formats, and convert it to another format that you desire.

crysx_demo-dft

A streamlit web application demonstrating Density Functional Theory and related methods in action.

crysx_demo_dft_based_embedding

A streamlit web application demonstrating the DFT based embedding methods based on FDE and projection operators in action.

crysx_nn

A simplistic and efficient pure-python neural network library from Phys Whiz.

cube_suite

A streamlit web GUI to process and manipulate cube files generated by quantum chemistry programs and powered by the Cube Toolz python library (https://github.com/funkymunkycool/Cube-Toolz)

curve_fitting-androidapp

Android App to find the best fit for a given set of data.

dftfe

DFT-FE: Real-space DFT calculations using Finite Elements

english-dictionary-csv

English Dictionary in a CSV File

english-words-csv

A list of words from English Language in a CSV file.

lk99

This repo provides the structure files of LK99 and related materials reported in the literature. Hopefully, it will be useful to Computational Material Scientists

microstructure_classification_app

mnist-plus

Extended MNIST dataset with more examples of handwritten digits with more variations than the original MNIST.

numerical_integration_demo

A streamlit web app demsontrating numerical integration methods like Trapezoidal, Simpson's 1/3rd and Simpson's 3/8th rule.

pyscf

Python module for quantum chemistry

resume

Resume webpage for Manas Sharma

riper-embed-input-creator

Input file creator for DFT based embedding calculations using TURBOMOLE riper module

riper-tools-for-turbomole

A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results