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density-functional-theory
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169 public repositories
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NWChem: Open Source High-Performance Computational Chemistry
Updated
May 27, 2022
Fortran
DFTB+ general package for performing fast atomistic simulations
Updated
May 27, 2022
Fortran
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.
Updated
Nov 9, 2021
Fortran
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Updated
May 24, 2022
Python
Open-source library for analyzing the results produced by ABINIT
Updated
May 2, 2022
Python
p4vasp, the VASP Visualization Tool
Domain specific library for electronic structure calculations
Plane wave density functional theory using Julia programming language
Updated
Mar 16, 2022
Julia
DFT-FE: Real-space DFT calculations using Finite Elements
Analyse electron density & potential grids using Python
Updated
Nov 4, 2021
Jupyter Notebook
QUICK: A GPU-enabled ab intio quantum chemistry software package
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Updated
Mar 13, 2022
Python
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Updated
Jan 29, 2020
Fortran
A library of ultrasoft and PAW pseudopotentials
Updated
Mar 4, 2020
Shell
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Updated
Jan 21, 2020
Python
A physics computational framework for python and ipython
Updated
Feb 23, 2022
Python
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Updated
May 12, 2022
Fortran
In silico chemical library engine for high-accuracy chemical property prediction
Updated
Aug 12, 2020
Python
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Updated
Mar 25, 2021
Python
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.
Updated
Nov 20, 2020
Python
A toolbox for quickly build inputs and analyze results of DFT codes
Updated
May 1, 2019
Python
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Updated
Dec 24, 2021
Fortran
Python tool to manipulate Gaussian cube files
Updated
Nov 7, 2019
Python
MultiResolution Chemistry
Updated
Apr 1, 2018
Jupyter Notebook
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Updated
May 17, 2021
Python
Some python workbooks with various topics from Computational Physics
Updated
May 24, 2022
Jupyter Notebook
QE-GIPAW for Quantum-Espresso (official repository)
Updated
Feb 28, 2022
Fortran
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As it says, move away from keeping
n_bands
fixed during the SCF.