dft-calculations
There are 60 repositories under dft-calculations topic.
doyle-lab-ucla/auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
SPARC-X/SPARC
Simulation Package for Ab-initio Real-space Calculations
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
cyllab/ccinput
Computational Chemistry Input Generator
radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
SPARC-X/M-SPARC
Matlab Simulation Package for Ab-initio Real-space Calculations
northword/wiki
《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。
pritampanda15/wxDragon
Automated DFT Input File Generator using wxDragon
cmdlab/Hetero2d
Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
hpleva/pyemto
Run and manage EMTO-DFT calculations easily with this Python package
Daniele-Dondi/AutoChem
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
ChemParse/ChemParse
ORCA .out, GPAW .txt parser and many more
HTY-DBY/orcacal
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
jherasdo/FireWorks-Atomate-Tutorial
FireWorks and Atomate Tutorial
ObsessiveCompulsiveAudiophile/Excel-DFT-FFT
Large Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
caprilesport/gedent
Computational chemistry template-based input generator
robertcdickson/AutoVaspPy
A Python module to facilitate high-throughput VASP calculations
yangwangmadrid/mbfo
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
rgaveiga/nanotube
An old Fortran program for generating carbon nanotube coordinates.
harrisonlabollita/w2kgrep
A grep-like command line tool to quickly grab info from Wien2k scf files.
Manohara-Ai/UV-Vis_and_Excitation_Energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
rgaveiga/moladspy
Manipulation of molecules adsorbed on a substrate.
sebagodoy/stegoplot
Ab-initio thermodynamics and Reaction Energy Profiles
Swati-Verma671/Computation-of-DFT-using-Radix-2-DIT-FFT-algorithm
Developed a matlab code to compute DFT of given input sequence with DIT-FFT butterfly method.
GES-compchem/GES-comp-echem
A python-based engine for computational chemistry calculations
hbar-team/SPyCCI
The Simple Python Computational Chemistry Interface (SPyCCI) provides a simple interface to run calculation and analysis using a wide range of computational chemistry softwares.
JayLau123/Quantum-Chemistry
Use computational chemistry method and HF theory to build a model of atoms and molecules.
Sampa-USP/QuantumComputing
The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.
JustusStephani/renderCubeFile
Render Gaussian cube files using Blender and Python
LinuxMainframe/Speculate
Speculate is an open-source Python platform optimizing computational chemistry. It bridges experimental and theoretical work with seamless tool integration, automated setups, and advanced analytics. From deriving kinetic models to refining simulations, Speculate empowers chemists to focus on discovery with precision and efficiency.
radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
sedaoturak/ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.