Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
-
Updated
May 1, 2024 - Python
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Simulation Package for Ab-initio Real-space Calculations
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
Matlab Simulation Package for Ab-initio Real-space Calculations
《能源环境材料计算模拟方法》学习笔记,包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
Run and manage EMTO-DFT calculations easily with this Python package
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
FireWorks and Atomate Tutorial
Computational chemistry template-based input generator
Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
A Python module to facilitate high-throughput VASP calculations
ORCA .out, GPAW .txt parser
An old Fortran program for generating carbon nanotube coordinates.
Developed a matlab code to compute DFT of given input sequence with DIT-FFT butterfly method.
A grep-like command line tool to quickly grab info from Wien2k scf files.
Use computational chemistry method and HF theory to build a model of atoms and molecules.
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."