Python tools for automating routine tasks encountered when running quantum chemistry computations.
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Updated
Jul 27, 2024 - Python
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Manipulation of molecules adsorbed on a substrate.
Computational Chemistry Input Generator
Render Gaussian cube files using Blender and Python
ORCA .out, GPAW .txt parser
Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export
Plots Mößbauer spectra from parameter files or ORCA output files
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Workflow tools for high-throughput QC calculations
A python-based engine for computational chemistry calculations
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
Ab-initio thermodynamics and Reaction Energy Profiles
scripts for simplifiing the usual work with results of 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!
Senior thesis for Physics Bachelor's Degree
Find the DFT of a real signal of N samples
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
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