Topic: dft-calculations Goto Github
Some thing interesting about dft-calculations
Some thing interesting about dft-calculations
dft-calculations,
User: 31mann
dft-calculations,netDFT : JAVA Density Functional Theory For
User: agungdanuwijaya
dft-calculations,Calculation of the edge potentials of valence and conduction bands. The band edge potentials are in normalized hydrogen scale.
User: alexey-krasnov
dft-calculations,See Documentation below:
User: asaboor-gh
Home Page: https://ipyvasp.readthedocs.io/en/latest/
dft-calculations,Computational chemistry template-based input generator
User: caprilesport
dft-calculations,ORCA .out, GPAW .txt parser
Organization: chemparse
Home Page: https://chemparse.github.io/ChemParse/
dft-calculations,scripts for simplifiing the usual work with results of VASP calculations
User: cloud-off
dft-calculations,Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!
Organization: cmdlab
dft-calculations,Official repository of the QuantumLaP MSCA H2020 project
User: cybertib
Home Page: https://www.quantumlap.eu/
dft-calculations,Computational Chemistry Input Generator
Organization: cyllab
Home Page: https://ccinput.readthedocs.io
dft-calculations,Virtual Chemical Reactor and scripts for automated quantum chemistry calculations
User: daniele-dondi
dft-calculations,Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
Organization: doyle-lab-ucla
Home Page: https://doyle-lab-ucla.github.io/auto-qchem/
dft-calculations,School Project: Laser game. Detecting and treating infrared signals form the guns to count the score.
User: emmanuel-pastor
dft-calculations,A python-based engine for computational chemistry calculations
Organization: ges-compchem
Home Page: https://ges-compchem.github.io/GES-comp-echem/intro.html
dft-calculations,A grep-like command line tool to quickly grab info from Wien2k scf files.
User: harrisonlabollita
dft-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.
Organization: hbar-team
Home Page: https://hbar-team.github.io/SPyCCI/
dft-calculations,Run and manage EMTO-DFT calculations easily with this Python package
User: hpleva
dft-calculations,Lightweight library to easily launch ab initio calculations with Quantum Espresso.
Organization: icme-ufabc
dft-calculations,Use computational chemistry method and HF theory to build a model of atoms and molecules.
User: jaylau123
dft-calculations,FireWorks and Atomate Tutorial
User: jherasdo
dft-calculations,Render Gaussian cube files using Blender and Python
User: justusstephani
dft-calculations,Senior thesis for Physics Bachelor's Degree
User: keatontate
dft-calculations,Some of my python and shell scripts used during my PhD, for atomistic scale simulations using Density Functional Theory.
User: lauragranmar
dft-calculations,Workflow tools for high-throughput QC calculations
Organization: matta-research-group
dft-calculations,DFT using rotating vectors
User: miretteamin
dft-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。
User: northword
Home Page: https://northword.cn
dft-calculations,GitHub-hosted personal website.
User: ntampellini
Home Page: https://ntampellini.github.io/
dft-calculations,VASP input files required to conduct DFT calculations of the interface between silicon carbide and polyurethane.
User: nuwan-d
dft-calculations,Discrete / Fast Fourier Transform and Inverse FFT with Excel VBA
User: obsessivecompulsiveaudiophile
Home Page: https://obsessivecompulsiveaudiophile.github.io/Excel-DFT-FFT/
dft-calculations,A library for assessing and analyzing exact constraints in density functional theory (DFT) approximations.
User: pedersor
dft-calculations,A light-weight sTD-DFT library and runner
User: pierre-24
Home Page: https://pierre-24.github.io/stdlite/
dft-calculations,A collection of all my personal Quantum Espresso projects
User: prathamn007
dft-calculations,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
dft-calculations,Plots Mößbauer spectra from parameter files or ORCA output files
User: radi0sus
dft-calculations,Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables
User: radi0sus
dft-calculations,Manipulation of molecules adsorbed on a substrate.
User: rgaveiga
dft-calculations,An old Fortran program for generating carbon nanotube coordinates.
User: rgaveiga
dft-calculations,A Python module to facilitate high-throughput VASP calculations
User: robertcdickson
dft-calculations,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.
Organization: sampa-usp
Home Page: https://portal.if.usp.br/sampa/
dft-calculations,Ab-initio thermodynamics and Reaction Energy Profiles
User: sebagodoy
dft-calculations,Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
User: sedaoturak
dft-calculations,Matlab Simulation Package for Ab-initio Real-space Calculations
Organization: sparc-x
dft-calculations,Simulation Package for Ab-initio Real-space Calculations
Organization: sparc-x
dft-calculations,Developed a matlab code to compute DFT of given input sequence with DIT-FFT butterfly method.
User: swati-verma671
dft-calculations,
User: thepranab
dft-calculations,A program for Maximum Bonding Fragment Orbital (MBFO) analysis
User: yangwangmadrid
dft-calculations,
User: yashodhanvivek
dft-calculations,
User: zizhengyang
dft-calculations,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.
User: zxwtstar
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