Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
-
Updated
Oct 22, 2024 - Python
#
dft-calculations
Here are 33 public repositories matching this topic...
Python tools for automating routine tasks encountered when running quantum chemistry computations.
python dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation catalysis orca-quantum-chemistry steric-parameters sterimol-parameters rrho dft-calculations quantum-chemistry-automation ir-spectra
-
Updated
Jun 11, 2025 - Python
Computational Chemistry Input Generator
-
Updated
Nov 13, 2024 - Python
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
visualization viewer table angle bond orca coordinates xyz tables dihedral-angles xyz-reader length xyz-files orca-quantum-chemistry torsion-angles molecule-visualization dft-calculations xmol xyz-viewer best-fit-plane
-
Updated
Feb 22, 2024 - Python
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
-
Updated
May 8, 2023 - Python
Run and manage EMTO-DFT calculations easily with this Python package
-
Updated
Jan 10, 2021 - Python
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
chemistry cheminformatics quantum-chemistry chemistry-development-kit orca-quantum-chemistry dft-calculations
-
Updated
Apr 13, 2025 - Python
ORCA .out, GPAW .txt parser and many more
-
Updated
Jun 13, 2025 - Python
A Python module to facilitate high-throughput VASP calculations
-
Updated
Aug 10, 2022 - Python
使用 python 调用 ORCA 进行理论化学的计算，并封装了常用计算方法。DFT/量子化学/理论计算/理论化学/第一性原理
-
Updated
Nov 14, 2024 - Python
Manipulation of molecules adsorbed on a substrate.
-
Updated
Jun 10, 2024 - Python
Ab-initio thermodynamics and Reaction Energy Profiles
python dft reactions matplotlib chemical-kinetics ab-initio thermodynamic-calculations dft-calculations
-
Updated
Aug 3, 2023 - Python
A grep-like command line tool to quickly grab info from Wien2k scf files.
-
Updated
Aug 30, 2022 - Python
A python-based engine for computational chemistry calculations
-
Updated
Oct 2, 2023 - Python
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
-
Updated
Jun 11, 2025 - Python
Render Gaussian cube files using Blender and Python
-
Updated
May 30, 2024 - Python
Senior thesis for Physics Bachelor's Degree
-
Updated
Jan 10, 2023 - Python
-
Updated
Jan 30, 2024 - Python
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
-
Updated
Jul 1, 2022 - Python
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
-
Updated
Sep 12, 2022 - Python
Improve this page
Add a description, image, and links to the dft-calculations topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the dft-calculations topic, visit your repo's landing page and select "manage topics."