Topic: "dft-calculations"
doyle-lab-ucla/auto-qchem
Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Language: Python - Size: 9.05 MB - Last synced at: 7 days ago - Pushed at: 7 months ago - Stars: 94 - Forks: 20
SPARC-X/SPARC
Simulation Package for Ab-initio Real-space Calculations
Language: C - Size: 53.8 MB - Last synced at: 27 days ago - Pushed at: 27 days ago - Stars: 78 - Forks: 39
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.17 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 49 - Forks: 8
cyllab/ccinput
Computational Chemistry Input Generator
Language: Python - Size: 471 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 39 - Forks: 6
radi0sus/xyz2tab
Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
Language: Python - Size: 18.1 MB - Last synced at: about 1 month ago - Pushed at: about 1 year ago - Stars: 36 - Forks: 7
SPARC-X/M-SPARC
Matlab Simulation Package for Ab-initio Real-space Calculations
Language: MATLAB - Size: 25.1 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 28 - Forks: 31
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。
Language: JavaScript - Size: 121 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 24 - Forks: 12
pritampanda15/wxDragon
Automated DFT Input File Generator using wxDragon
Language: Rez - Size: 29.1 MB - Last synced at: 1 day ago - Pushed at: over 1 year ago - Stars: 14 - Forks: 5
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!
Language: Python - Size: 3.81 MB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 10 - Forks: 2
ChemParse/ChemParse
ORCA .out, GPAW .txt parser and many more
Language: Python - Size: 7.36 MB - Last synced at: 2 months ago - Pushed at: 4 months ago - Stars: 7 - Forks: 0
Daniele-Dondi/AutoChem
Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
Language: Python - Size: 65.1 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 6 - Forks: 1
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
Language: Python - Size: 88 MB - Last synced at: about 1 month ago - Pushed at: 6 months ago - Stars: 5 - Forks: 1
caprilesport/gedent
Computational chemistry template-based input generator
Language: Rust - Size: 90.8 KB - Last synced at: 10 months ago - Pushed at: over 1 year ago - Stars: 5 - Forks: 0
Manohara-Ai/UV-Vis_and_Excitation_Energy
Theoretical UV-Vis and Excitation Spectrum using DFT and TDDFT with PySCF
Language: Jupyter Notebook - Size: 385 KB - Last synced at: 15 days ago - Pushed at: 5 months ago - Stars: 4 - Forks: 0
yangwangmadrid/mbfo
A program for Maximum Bonding Fragment Orbital (MBFO) analysis
Size: 937 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 4 - Forks: 0
robertcdickson/AutoVaspPy
A Python module to facilitate high-throughput VASP calculations
Language: Python - Size: 46.2 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 0
rgaveiga/moladspy
Manipulation of molecules adsorbed on a substrate.
Language: Python - Size: 232 KB - Last synced at: 2 days ago - Pushed at: 11 months ago - Stars: 3 - Forks: 1
harrisonlabollita/w2kgrep
A grep-like command line tool to quickly grab info from Wien2k scf files.
Language: Python - Size: 4.88 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1
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.
Language: Python - Size: 46.1 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 2 - Forks: 2
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.
Language: Jupyter Notebook - Size: 37.1 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 2 - Forks: 1
GES-compchem/GES-comp-echem
A python-based engine for computational chemistry calculations
Language: Python - Size: 42.9 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 3
31mann/soda-theory
Language: HTML - Size: 18.6 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 0
sebagodoy/stegoplot
Ab-initio thermodynamics and Reaction Energy Profiles
Language: Python - Size: 4.58 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 2 - Forks: 0
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.
Language: MATLAB - Size: 558 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 0
rgaveiga/nanotube
An old Fortran program for generating carbon nanotube coordinates.
Language: Fortran - Size: 20.5 KB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 2 - Forks: 1
asaboor-gh/ipyvasp
See Documentation below:
Language: Python - Size: 8.71 MB - Last synced at: about 5 hours ago - Pushed at: about 6 hours ago - Stars: 1 - Forks: 0
pedersor/DFT_exconditions
A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
Language: TeX - Size: 1.98 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 1 - Forks: 0
Gisch97/Computational-simulation-of-the-dissociative-adsorption-of-CH4-on-Pt110-using-NN
Language: Jupyter Notebook - Size: 50.2 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
radi0sus/plot-mb
Plots Mößbauer spectra from parameter files or ORCA output files
Language: Python - Size: 9.58 MB - Last synced at: about 2 months ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
ZizhengYang/grades
Language: Python - Size: 28.3 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
icme-ufabc/qeijo
Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Language: Python - Size: 159 KB - Last synced at: 28 days ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
Adam-maz/MultiModal-fCNN-Classifier
Language: Jupyter Notebook - Size: 9.77 KB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 0 - Forks: 0
matta-research-group/QCflow
Workflow tools for high-throughput QC calculations
Language: Python - Size: 14.1 MB - Last synced at: 29 days ago - Pushed at: 29 days ago - Stars: 0 - Forks: 0
ntampellini/ntampellini.github.io
GitHub-hosted personal website.
Language: Jupyter Notebook - Size: 3.77 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
TRABALHOS-FACULDADE/transformadas-discretas-de-fourier
Projetos que utilizam algoritmos com Transformadas Discretas de Fourier para análise de sinais no domínio da frequência ou do tempo (DFT e DTFT).
Language: Jupyter Notebook - Size: 4.65 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
AgungDanuWijaya/optDFT
a program designed to develop an exchange-correlation (XC) functional in Density Functional Theory (DFT) by assisting in the determination of parameters in the XC functional.
Language: Python - Size: 115 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
kirkbadger18/SaddleClimb
A path constrained mode following saddle point search algorithm
Language: Python - Size: 16.2 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
Sylvain-pitie/fppwp
Friendly Plot Phonon with Phonopy
Language: Python - Size: 210 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
JustusStephani/renderCubeFile
Render Gaussian cube files using Blender and Python
Language: Python - Size: 32 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
chris-santos/Prisma_DFT
Software for ORCA DFT Infrared data extraction, spectrum vizualization and csv export
Language: Python - Size: 137 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
pierre-24/stdlite
A light-weight sTD-DFT library and runner
Language: C - Size: 2.03 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
icme-ufabc/molecules
Optimized geometries of single molecules
Size: 23.4 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
FelipePicoli/Modelo-de-Hubbard---DFT
1D Hubbard Model diagonalization by DFT using BA-LDA
Language: Jupyter Notebook - Size: 74.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
sedaoturak/ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Language: Jupyter Notebook - Size: 86.9 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
cloud-off/VASP_helper
scripts for simplifiing the usual work with results of VASP calculations
Language: Python - Size: 20.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
JayLau123/Quantum-Chemistry
Use computational chemistry method and HF theory to build a model of atoms and molecules.
Language: Jupyter Notebook - Size: 53 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0
AgungDanuWijaya/netDFT
netDFT : JAVA Density Functional Theory For
Language: Java - Size: 7.71 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0
keatontate/senior-thesis
Senior thesis for Physics Bachelor's Degree
Language: Python - Size: 846 KB - Last synced at: almost 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
yyccPhil/DFT_calculator
Find the DFT of a real signal of N samples
Language: Python - Size: 657 KB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
miretteamin/Discrete-Fourier-Transform-From-Scratch
DFT using rotating vectors
Language: Jupyter Notebook - Size: 188 KB - Last synced at: 12 months ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
lauragranmar/General-Scripts
Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
Language: Python - Size: 5.34 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
alexey-krasnov/band_edge_potentials_calculator
Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
Language: Python - Size: 25.4 KB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0
bnaveen07/DFT-IDFT
Calculation of DFT and IDFT of N Point Sequence
Language: C++ - Size: 185 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
zxwtstar/USPEX-interfaces
Some part of USPEX source code is published here to help users to interface new codes with USPEX, or debug the previous interfaces. Now, It is also possible to add new fitness functions to USPEX. This will allow users to search for any property that they want using evolutionary algorithm USPEX.
Language: MATLAB - Size: 2.78 MB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
Yashodhanvivek/Embedded_DSP_STM32F4_DFT
Language: C - Size: 5.86 KB - Last synced at: about 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
emmanuel-pastor/be-chti
School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.
Language: Assembly - Size: 179 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0
nuwan-d/dft_vasp_SiC_polymer
VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.
Size: 355 KB - Last synced at: about 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0
