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,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,Basic programs for generating Slater-Koster files for the DFTB-method
Organization: dftbplus
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,Data and scripts for comprehensive benchmark of conformer relative energies
User: ghutchis
Home Page: https://doi.org/10.1002/qua.26381
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,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
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