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.
Simulation Package for Ab-initio Real-space Calculations
Computational Chemistry Input Generator
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Matlab Simulation Package for Ab-initio Real-space Calculations
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
《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。
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
FireWorks and Atomate Tutorial
Computational chemistry template-based input generator
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
A Python module to facilitate high-throughput VASP calculations
Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
ORCA .out, GPAW .txt parser
A grep-like command line tool to quickly grab info from Wien2k scf files.
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.
Ab-initio thermodynamics and Reaction Energy Profiles
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