11 results found Sort:

JuliaMolSim
DFTK.jl JuliaMolSim
89
453
mit
17
Density-functional toolkit
julia toolkit ab-initio kohn-sham plane-wave materials-science numerical-analysis electronic-structure mathematical-analysis computational-chemistry density-functional-theory
Created 2019-04-16
1,312 commits to master branch, last one a day ago
tilde-lab
awesome-materials-informatics tilde-lab
88
404
unknown
17
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome ab-initio chemistry materials awesome-list data-science phase-diagram materials-data phase-diagrams crystallography materials-design materials-genome crystal-structure materials-science materials-platform atomistic-simulations materials-discoveries materials-informatics computational-materials computational-materials-engineering
Created 2018-02-15
139 commits to master branch, last one 4 months ago
pyiron
pyiron pyiron
50
382
bsd-3-clause
16
pyiron - an integrated development environment (IDE) for computational materials science.
ase dft ide hdf5 vasp lammps pyiron python ab-initio simulation molecular-dynamics development-environment
Created 2018-03-22
7,568 commits to main branch, last one 13 days ago
abinit
abinit abinit
94
210
other
23
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...
dfpt mbpt abinit fortran ab-initio kohn-sham density-functional-theory
Created 2017-03-13
22,438 commits to master branch, last one 2 months ago
pierrehirel
atomsk pierrehirel
75
205
gpl-3.0
18
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
cif gulp vasp ovito lammps siesta atomeye science ab-initio dislocation open-source polycrystal atomic-design cheminformatics crystal-builder file-conversion quantum-espresso materials-science physics-simulation atomistic-simulations
Created 2016-07-07
427 commits to master branch, last one 7 days ago
SMTG-Bham
doped SMTG-Bham
33
157
mit
15
doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-frien...
dft vasp doping defects pymatgen ab-initio fermi-level shakenbreak defect-levels point-defects semiconductors transition-levels defect-calculation defect-thermodynamics computational-chemistry defect-formation-energy computational-materials-science
Created 2020-05-19
2,162 commits to main branch, last one 3 days ago
SMTG-Bham
ShakeNBreak SMTG-Bham
19
86
mit
4
Defect structure-searching employing chemically-guided bond distortions
dft vasp python3 science pymatgen ab-initio materials distortions point-defects semiconductors materials-design symmetry-breaking structure-searching materials-informatics computational-chemistry
Created 2021-08-25
1,406 commits to main branch, last one 23 days ago
block-hczhai
block2-preview block-hczhai
23
71
gpl-3.0
9
Efficient parallel quantum chemistry DMRG in MPO formalism
dmrg mrci pyscf tj-model ab-initio bose-hubbard fermi-hubbard heisenberg-model quantum-chemistry matrix-product-states density-matrix-renomalization-group
Created 2021-03-10
1,603 commits to master branch, last one 11 days ago
shuaigroup
Renormalizer shuaigroup
16
54
apache-2.0
10
Quantum dynamics package based on tensor network states
gpu dmrg python physics quantum spectra dynamics mobility ab-initio chemistry temperature electron-phonon tensor-networks quantum-dynamics tree-tensor-networks matrix-product-states
Created 2017-05-08
413 commits to master branch, last one about a month ago
SMTG-Bham
easyunfold SMTG-Bham
12
45
mit
5
Band structure unfolding made easy!
dft vasp defects disorder ab-initio unfolding symmetry-breaking electronic-structure computational-chemistry band-structure-unfolding computational-materials-science
Created 2022-02-20
248 commits to main branch, last one 25 days ago
ZhuGroup-Yale
fcdmft ZhuGroup-Yale
5
35
gpl-3.0
0
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
ab-initio quantum-chemistry quantum-embedding condensed-matter-physics dynamical-mean-field-theory
Created 2022-02-02
9 commits to main branch, last one 2 years ago