Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
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Updated
May 1, 2024 - Python
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Computational Chemistry Input Generator
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
Run and manage EMTO-DFT calculations easily with this Python package
A Python module to facilitate high-throughput VASP calculations
ORCA .out, GPAW .txt parser
A grep-like command line tool to quickly grab info from Wien2k scf files.
Ab-initio thermodynamics and Reaction Energy Profiles
Manipulation of molecules adsorbed on a substrate.
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.
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.
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