Topic: density-functional-theory Goto Github
Some thing interesting about density-functional-theory
Some thing interesting about density-functional-theory
density-functional-theory,The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
Organization: abinit
Home Page: https://www.abinit.org
density-functional-theory,Open-source library for analyzing the results produced by ABINIT
Organization: abinit
Home Page: http://abinit.github.io/abipy
density-functional-theory,nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Organization: airi-institute
Home Page: https://doi.org/10.1039/D2CP03966D
density-functional-theory,Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
User: ajz34
Home Page: https://py-xdh.readthedocs.io/
density-functional-theory,Sparse Gaussian Process Potentials
User: amirhajibabaei
density-functional-theory,Density Functional Theory in real space, for atoms, LDA and LSDA
User: aromanro
density-functional-theory,Some python workbooks with various topics from Computational Physics
User: aromanro
density-functional-theory,Hartree Fock solver
User: certik
density-functional-theory,A library of ultrasoft and PAW pseudopotentials
User: dalcorso
Home Page: https://dalcorso.github.io/pslibrary
density-functional-theory,Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
User: dalcorso
Home Page: http://dalcorso.github.io/thermo_pw
density-functional-theory,QE-GIPAW for Quantum-Espresso (official repository)
User: dceresoli
density-functional-theory,DFTB+ general package for performing fast atomistic simulations
Organization: dftbplus
Home Page: http://www.dftbplus.org
density-functional-theory,DFT-FE: Real-space DFT calculations using Finite Elements
Organization: dftfedevelopers
Home Page: https://sites.google.com/umich.edu/dftfe
density-functional-theory,Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Organization: diffqc
Home Page: https://dqc.readthedocs.io/
density-functional-theory,Domain specific library for electronic structure calculations
User: electronic-structure
density-functional-theory,Plane wave density functional theory using Julia programming language
User: f-fathurrahman
density-functional-theory,FeOs - A Framework for Equations of State and Classical Density Functional Theory
Organization: feos-org
density-functional-theory,GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
User: fspiga
density-functional-theory,Python tool to manipulate Gaussian cube files
User: funkymunkycool
density-functional-theory,Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
User: infant83
density-functional-theory,🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Organization: judftteam
density-functional-theory,Density-functional toolkit
Organization: juliamolsim
Home Page: https://docs.dftk.org
density-functional-theory,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/
density-functional-theory,QUICK: A GPU-enabled ab intio quantum chemistry software package
User: merzlab
density-functional-theory,A lightweight ab initio molecular dynamics simulation program
Organization: microsoft
density-functional-theory,A software for automating materials science computations
Organization: molmd
Home Page: https://molmd.github.io/mispr/
density-functional-theory,MultiResolution Chemistry
Organization: mrchemsoft
density-functional-theory,Deep neural networks for density functional theory Hamiltonian.
User: mzjb
density-functional-theory,Extended DeepH (xDeepH) method for magnetic materials.
User: mzjb
density-functional-theory,Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
User: ncfrey
Home Page: https://pumml.readthedocs.io/
density-functional-theory,Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
User: ncfrey
Home Page: https://pytopomat.readthedocs.io
density-functional-theory,This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.
User: nguyen-group
Home Page: https://doi.org/10.1201/9781003290964
density-functional-theory,NWChem: Open Source High-Performance Computational Chemistry
User: nwchemgit
Home Page: http://nwchemgit.github.io
density-functional-theory,p4vasp, the VASP Visualization Tool
User: orest-d
Home Page: http://www.p4vasp.at
density-functional-theory,A toolbox for quickly build inputs and analyze results of DFT codes
User: pipidog
density-functional-theory,Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
User: pipidog
density-functional-theory,In silico chemical library engine for high-accuracy chemical property prediction
Organization: pnnl
density-functional-theory,Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
User: pranabdas
Home Page: https://pranabdas.github.io/espresso/
density-functional-theory,A physics computational framework for python and ipython
Organization: pylada
density-functional-theory,Introduction to Quantum Mechanics for Chemists
Organization: qc-edu
Home Page: https://qchem.qc-edu.org/main_content.html
density-functional-theory,Python tools for automating routine tasks encountered when running quantum chemistry computations.
Organization: qchasm
Home Page: https://aarontools.readthedocs.io/en/latest/
density-functional-theory,Exchange correlation functionals translated from libxc to jax
Organization: sail-sg
Home Page: https://jax-xc.readthedocs.io/
density-functional-theory,Simulation Package for Ab-initio Real-space Calculations
Organization: sparc-x
density-functional-theory,Thermodynamic Phase Diagram Generator
User: symmy596
density-functional-theory,Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
User: tjz21
density-functional-theory,Python package to analyse electron density & electrostatic potential grids
Organization: wmd-group
Home Page: https://macrodensity.readthedocs.io
density-functional-theory,GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Organization: xanaduai
density-functional-theory,An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
User: yangwangmadrid
density-functional-theory,Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
User: zerothi
Home Page: https://zerothi.github.io/sisl
density-functional-theory,Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
User: zhengl0217
A declarative, efficient, and flexible JavaScript library for building user interfaces.
🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.
TypeScript is a superset of JavaScript that compiles to clean JavaScript output.
An Open Source Machine Learning Framework for Everyone
The Web framework for perfectionists with deadlines.
A PHP framework for web artisans
Bring data to life with SVG, Canvas and HTML. 📊📈🎉
JavaScript (JS) is a lightweight interpreted programming language with first-class functions.
Some thing interesting about web. New door for the world.
A server is a program made to process requests and deliver data to clients.
Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.
Some thing interesting about visualization, use data art
Some thing interesting about game, make everyone happy.
We are working to build community through open source technology. NB: members must have two-factor auth.
Open source projects and samples from Microsoft.
Google ❤️ Open Source for everyone.
Alibaba Open Source for everyone
Data-Driven Documents codes.
China tencent open source team.