Simulation Package for Ab-initio Real-space Calculations
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Updated
Apr 12, 2024 - C
Simulation Package for Ab-initio Real-space Calculations
Matlab Simulation Package for Ab-initio Real-space Calculations
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
《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。
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
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.
FireWorks and Atomate Tutorial
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
netDFT : JAVA Density Functional Theory For
Manipulation of molecules adsorbed on a substrate.
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.
Use computational chemistry method and HF theory to build a model of atoms and molecules.
GitHub-hosted personal website.
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