32 results found Sort:

162
512
other
42
NWChem: Open Source High-Performance Computational Chemistry
Created 2017-11-19
31,174 commits to master branch, last one a day ago
164
333
other
21
DFTB+ general package for performing fast atomistic simulations
Created 2017-06-02
5,048 commits to main branch, last one 2 days ago
51
243
lgpl-3.0
7
Deep neural networks for density functional theory Hamiltonian.
Created 2022-05-13
68 commits to main branch, last one about a month ago
92
202
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
22,353 commits to master branch, last one 17 days ago
60
201
mpl-2.0
17
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created 2015-06-30
4,936 commits to main branch, last one 2 days ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created 2022-08-18
383 commits to main branch, last one 27 days ago
45
159
mpl-2.0
8
QUICK: A GPU-enabled ab intio quantum chemistry software package
Created 2019-02-25
3,597 commits to master branch, last one 27 days ago
70
138
gpl-2.0
11
p4vasp, the VASP Visualization Tool
Created 2017-11-05
13 commits to master branch, last one 6 years ago
41
127
bsd-3-clause
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Domain specific library for electronic structure calculations
Created 2015-10-16
8,835 commits to develop branch, last one 13 days ago
DFT-FE: Real-space DFT calculations using Finite Elements
Created 2018-07-04
5,930 commits to publicGithubDevelop branch, last one 16 days ago
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123
other
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FeOs - A Framework for Equations of State and Classical Density Functional Theory
Created 2021-11-05
181 commits to main branch, last one 22 days ago
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116
unknown
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Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created 2017-08-15
115 commits to main branch, last one 2 days ago
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116
other
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Open-source library for analyzing the results produced by ABINIT
Created 2013-06-26
3,602 commits to develop branch, last one 5 days ago
Plane wave density functional theory using Julia programming language
Created 2018-02-22
2,011 commits to master branch, last one 2 months ago
14
106
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
Python package to analyse electron density & electrostatic potential grids
Created 2013-07-17
585 commits to master branch, last one 11 months ago
26
82
bsd-3-clause
9
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created 2021-03-31
2,436 commits to develop branch, last one a day ago
7
77
apache-2.0
5
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 9 months ago
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76
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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62
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 2 months ago
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Created 2023-05-15
167 commits to main branch, last one 15 days 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
14
59
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 9 months ago
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58
bsd-3-clause
9
In silico chemical library engine for high-accuracy chemical property prediction
Created 2018-07-26
918 commits to master branch, last one 6 months ago
Thermodynamic Phase Diagram Generator
Created 2018-07-23
350 commits to master branch, last one 2 years ago
2
43
mpl-2.0
6
Exchange correlation functionals translated from libxc to jax
Created 2022-12-14
101 commits to main branch, last one 11 months ago