Render Gaussian cube files using Blender and Python
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Updated
May 30, 2024 - Python
Render Gaussian cube files using Blender and Python
Workflow tools for high-throughput QC calculations
scripts for simplifiing the usual work with results of VASP calculations
Find the DFT of a real signal of N samples
Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Senior thesis for Physics Bachelor's Degree
Plots Mößbauer spectra from parameter files or ORCA output files
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
Manipulation of molecules adsorbed on a substrate.
A python-based engine for computational chemistry calculations
ORCA .out, GPAW .txt parser
Ab-initio thermodynamics and Reaction Energy Profiles
A grep-like command line tool to quickly grab info from Wien2k scf files.
A Python module to facilitate high-throughput VASP calculations
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
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