36 results found Sort:

170
523
other
42
NWChem: Open Source High-Performance Computational Chemistry
Created 2017-11-19
31,235 commits to master branch, last one 5 days ago
167
348
other
20
DFTB+ general package for performing fast atomistic simulations
Created 2017-06-02
5,106 commits to main branch, last one a day ago
52
259
lgpl-3.0
6
Deep neural networks for density functional theory Hamiltonian.
Created 2022-05-13
68 commits to main branch, last one 4 months ago
93
213
other
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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 embar...
Created 2017-03-13
22,515 commits to master branch, last one a day ago
61
203
mpl-2.0
16
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created 2015-06-30
4,973 commits to main branch, last one 22 days ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created 2022-08-18
386 commits to main branch, last one 7 days ago
48
165
mpl-2.0
8
QUICK: A GPU-enabled ab intio quantum chemistry software package
Created 2019-02-25
3,611 commits to master branch, last one 10 days ago
68
140
gpl-2.0
12
p4vasp, the VASP Visualization Tool
Created 2017-11-05
13 commits to master branch, last one 6 years ago
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133
other
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FeOs - A Framework for Equations of State and Classical Density Functional Theory
Created 2021-11-05
190 commits to main branch, last one about a month ago
44
133
bsd-3-clause
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Domain specific library for electronic structure calculations
Created 2015-10-16
8,851 commits to develop branch, last one 4 days ago
DFT-FE: Real-space DFT calculations using Finite Elements
Created 2018-07-04
6,036 commits to publicGithubDevelop branch, last one 10 days ago
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125
unknown
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Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created 2017-08-15
121 commits to main branch, last one about a month ago
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120
other
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Open-source library for analyzing the results produced by ABINIT
Created 2013-06-26
3,694 commits to develop branch, last one 8 hours ago
Plane wave density functional theory using Julia programming language
Created 2018-02-22
2,073 commits to master branch, last one 23 days ago
14
109
apache-2.0
3
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Created 2020-01-08
1,181 commits to master branch, last one 2 years ago
27
86
bsd-3-clause
8
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created 2021-03-31
2,577 commits to develop branch, last one 19 days ago
Python package to analyse electron density & electrostatic potential grids
Created 2013-07-17
585 commits to master branch, last one about a year ago
8
82
apache-2.0
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GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Created 2023-05-15
419 commits to main branch, last one about a year ago
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75
gpl-2.0
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A library of ultrasoft and PAW pseudopotentials
Created 2017-02-14
141 commits to master branch, last one 2 years ago
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unknown
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Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Created 2017-11-22
54 commits to master branch, last one 5 months ago
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Created 2023-05-15
168 commits to main branch, last one 2 months ago
14
60
gpl-3.0
5
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Created 2018-11-27
205 commits to master branch, last one 12 months ago
Some python workbooks with various topics from Computational Physics
Created 2020-03-20
62 commits to master branch, last one about a year ago
20
58
bsd-3-clause
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In silico chemical library engine for high-accuracy chemical property prediction
Created 2018-07-26
1,009 commits to master branch, last one 24 days ago
18
53
gpl-2.0
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Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Created 2017-02-14
1,840 commits to master branch, last one a day ago
Thermodynamic Phase Diagram Generator
Created 2018-07-23
350 commits to master branch, last one 2 years ago
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unknown
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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...
Created 2019-07-03
42 commits to master branch, last one 3 months ago