31 results found Sort:

161
505
other
42
NWChem: Open Source High-Performance Computational Chemistry
Created 2017-11-19
31,143 commits to master branch, last one 12 days ago
164
332
other
22
DFTB+ general package for performing fast atomistic simulations
Created 2017-06-02
5,042 commits to main branch, last one 14 days ago
50
236
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
91
202
other
22
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 3 days ago
60
200
mpl-2.0
17
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Created 2015-06-30
4,919 commits to main branch, last one 17 hours ago
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Created 2022-08-18
383 commits to main branch, last one 12 days ago
44
157
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 13 days ago
68
136
gpl-2.0
11
p4vasp, the VASP Visualization Tool
Created 2017-11-05
13 commits to master branch, last one 6 years ago
40
127
bsd-3-clause
17
Domain specific library for electronic structure calculations
Created 2015-10-16
8,834 commits to develop branch, last one 23 hours ago
DFT-FE: Real-space DFT calculations using Finite Elements
Created 2018-07-04
5,930 commits to publicGithubDevelop branch, last one 2 days ago
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120
other
7
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Created 2021-11-05
181 commits to main branch, last one 7 days ago
43
115
unknown
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Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Created 2017-08-15
107 commits to main branch, last one 2 days ago
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115
other
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Open-source library for analyzing the results produced by ABINIT
Created 2013-06-26
3,597 commits to develop branch, last one 10 days ago
Plane wave density functional theory using Julia programming language
Created 2018-02-22
2,011 commits to master branch, last one about a month 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 10 months ago
26
81
bsd-3-clause
9
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Created 2021-03-31
2,412 commits to develop branch, last one 7 days ago
7
76
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 8 months ago
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75
gpl-2.0
6
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
4
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 a day 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 8 months ago
19
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
A lightweight ab initio molecular dynamics simulation program
Created 2022-04-09
152 commits to main branch, last one 7 months ago