Topic: dft Goto Github
Some thing interesting about dft
Some thing interesting about dft
dft,Python framework for generating and validating pseudo potentials
Organization: abinit
Home Page: http://www.pseudo-dojo.org/
dft,A repository for the implementation of common workflow interfaces across materials-science codes and plugins
Organization: aiidateam
Home Page: https://aiida-common-workflows.readthedocs.io
dft,nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Organization: airi-institute
Home Page: https://doi.org/10.1039/D2CP03966D
dft,A complete open-source design-for-testing (DFT) Solution
Organization: aucohl
dft,An updated version of the VASP2WANNIER90v2 interface
User: chengcheng-xiao
dft,Multi-NILM: Multi Label Non Intrusive Load Monitoring
User: christofernal
dft,DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论,电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述,使用投影缀加波赝势(PAW)描述电子与核的相互作用,计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
User: cndaqiang
dft,DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.
Organization: deepmodeling
dft,Numerical integration grid for molecules.
Organization: dftlibs
dft,XCFun: A library of exchange-correlation functionals with arbitrary-order derivatives
Organization: dftlibs
Home Page: https://dftlibs.org/xcfun/
dft,DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
Organization: dmftwdft-project
dft,A collection of Nerual Network Models for chemistry
User: eipgen
dft,Python tool to manipulate Gaussian cube files
User: funkymunkycool
dft,Chirp Z-Transform
User: garrettj403
dft,PySCF on IPU
Organization: graphcore-research
Home Page: https://github.com/graphcore-research/pyscf-ipu#readme
dft,C++ based DFT program for educational purposes
User: ifilot
dft,Fast, modern C++ DSP framework, FFT, Sample Rate Conversion, FIR/IIR/Biquad Filters (SSE, AVX, AVX-512, ARM NEON)
Organization: kfrlib
Home Page: https://www.kfrlib.com
dft,Set of quantum chemistry programs and libraries
Organization: lcpq
Home Page: https://quantumpackage.github.io/qp2/
dft,Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
Organization: llnl
dft,a python package for computing magnetic interaction parameters
User: mailhexu
dft,Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Organization: mala-project
Home Page: https://mala-project.github.io/mala/
dft,atomate2 is a library of computational materials science workflows
Organization: materialsproject
Home Page: https://materialsproject.github.io/atomate2/
dft,Amazingly simple Fourier transform library for Java
User: mileshenrichs
Home Page: https://www.quifft.org
dft,Accurate many-body perturbation theory calculations of the electronic structure of molecules and clusters
Organization: molgw
Home Page: http://www.molgw.org
dft,scalable molecular simulation
Organization: molmod
Home Page: https://molmod.github.io/psiflow/
dft,Deep neural networks for density functional theory Hamiltonian.
User: mzjb
dft,Full public release of large scale and linear scaling DFT code CONQUEST
Organization: ordern
Home Page: http://www.order-n.org/
dft,Noise is an Android wrapper for kissfft, a FFT implementation written in C.
User: paramsen
dft,DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Organization: patonlab
Home Page: http://www.patonlab.colostate.edu
dft,Fast Fourier transform in MicroPython's inline ARM assembler.
User: peterhinch
dft,Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
User: pranabdas
Home Page: https://pranabdas.github.io/espresso/
dft,pyiron - an integrated development environment (IDE) for computational materials science.
Organization: pyiron
Home Page: http://pyiron.org
dft,pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Organization: pyiron
Home Page: https://pyiron-atomistics.readthedocs.io
dft,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
dft,quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Organization: quantum-accelerators
Home Page: https://quantum-accelerators.github.io/quacc/
dft,A Python library for electronic structure pre/post-processing
Organization: romerogroup
dft,Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
User: santoshkumarradha
Home Page: https://pysktb.readthedocs.io/
dft,Implementation of a machine learned density functional
User: semodi
dft,doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.
Organization: smtg-bham
Home Page: https://doped.readthedocs.io
dft,Band structure unfolding made easy!
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/easyunfold/
dft,Defect structure-searching employing chemically-guided bond distortions
Organization: smtg-bham
Home Page: https://shakenbreak.readthedocs.io
dft,Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
User: tfrederiksen
Home Page: https://tfrederiksen.github.io/inelastica
dft,Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
User: tjz21
dft,JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Organization: usnistgov
Home Page: https://pages.nist.gov/jarvis/
dft,Taking an audio signal (wav) and converting it into a spectrogram. Written in Go programming language.
User: xigh
dft,Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
User: zerothi
Home Page: https://zerothi.github.io/sisl
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