Manas Sharma

PyFock. An efficient and fully parallelized pure python DFT and electronic structure code with GPU acceleration through just-in-time compilation

English-Dictionary-CSV. English Dictionary in a CSV File

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

VASP-GUI. A web app to help create POSCAR and INCAR files for VASP

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

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

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

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

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

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.

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

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-3D-Viewer. Release Compiled Binaries of CrysX-3D Viewer for Windows, MaOS X, Linux and Android

resume. Resume webpage for Manas Sharma

RIPER-Embed-Input-Creator. Input file creator for DFT based embedding calculations using TURBOMOLE riper module

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

MLIP-Playground. Run atomistic simulations with state-of-the-art universal machine learning interatomic potentials (MLIPs) for molecules and materials

Microstructure_Classification_App. Python

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)

pyscf. Python module for quantum chemistry

Website_Files_for_PyFock. Files related to the website of PyFock