GitHub-hosted personal website.
-
Updated
Jun 29, 2024 - Jupyter Notebook
GitHub-hosted personal website.
Render Gaussian cube files using Blender and Python
Senior thesis for Physics Bachelor's Degree
Computational chemistry template-based input generator
VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.
A Python module to facilitate high-throughput VASP calculations
Some part of USPEX source code is published here to help users to interface new codes with USPEX, or debug the previous interfaces. Now, It is also possible to add new fitness functions to USPEX. This will allow users to search for any property that they want using evolutionary algorithm USPEX.
A light-weight sTD-DFT library and runner
Workflow tools for high-throughput QC calculations
ORCA .out, GPAW .txt parser
School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.
A collection of all my personal Quantum Espresso projects
A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
Plots Mößbauer spectra from parameter files or ORCA output files
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Add a description, image, and links to the dft-calculations topic page so that developers can more easily learn about it.
To associate your repository with the dft-calculations topic, visit your repo's landing page and select "manage topics."