11 results found Sort:

JuliaMolSim
DFTK.jl JuliaMolSim
90
441
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
1,276 commits to master branch, last one 2 days ago
tilde-lab
awesome-materials-informatics tilde-lab
87
382
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 about a month ago
pyiron
pyiron pyiron
49
365
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
7,552 commits to main branch, last one 2 days ago
pierrehirel
atomsk pierrehirel
75
203
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
424 commits to master branch, last one 14 days ago
abinit
abinit abinit
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...
dfpt mbpt abinit fortran ab-initio kohn-sham density-functional-theory
Created 2017-03-13
22,353 commits to master branch, last one 3 days ago
SMTG-Bham
doped SMTG-Bham
31
133
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
1,626 commits to main branch, last one 4 months ago
SMTG-Bham
ShakeNBreak SMTG-Bham
18
81
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
1,405 commits to main branch, last one 2 months ago
block-hczhai
block2-preview block-hczhai
23
67
gpl-3.0
8
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
1,582 commits to master branch, last one 9 days ago
shuaigroup
Renormalizer shuaigroup
16
52
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
406 commits to master branch, last one 2 months ago
SMTG-Bham
easyunfold SMTG-Bham
12
42
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
238 commits to main branch, last one about a month ago
ZhuGroup-Yale
fcdmft ZhuGroup-Yale
4
33
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