18 results found Sort:

quantumlib
OpenFermion quantumlib
381
1.5k
apache-2.0
112
The electronic structure package for quantum computers.
sdk cirq colab python fermion quantum algorithms simulation google-quantum quantum-circuit high-performance jupyter-notebook quantum-chemistry quantum-computing quantum-algorithms quantum-simulation quantum-information quantum-programming electronic-structure quantum-programming-language
Created 2017-09-21
573 commits to master branch, last one 3 months ago
JuliaMolSim
DFTK.jl JuliaMolSim
89
449
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
1,301 commits to master branch, last one 2 days ago
JuDFTteam
best-of-atomistic-machine-learning JuDFTteam
38
415
cc-by-sa-4.0
10
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
ai4science awesome-list best-of-list drug-discovery condensed-matter surrogate-models quantum-chemistry molecular-dynamics materials-discovery electronic-structure scientific-computing materials-informatics interatomic-potentials computational-chemistry density-functional-theory atomistic-machine-learning scientific-machine-learning computational-materials-science
Created 2023-06-09
406 commits to main branch, last one 18 days ago
QMCPACK
qmcpack QMCPACK
141
313
other
36
Main repository for QMCPACK, an open-source production level many-body ab initio Quantum Monte Carlo code for computing the electronic structure of atoms, molecules, and solids with full performance p...
gpu hpc mpi cuda c-plus-plus quantum-chemistry quantum-monte-carlo electronic-structure high-performance-computing
Created 2017-01-11
27,871 commits to develop branch, last one 11 days ago
Beliavsky
Fortran-code-on-GitHub Beliavsky
57
313
unlicense
20
Directory of Fortran codes on GitHub, arranged by topic
cfd nwp list fortran statistics earth-science linear-algebra modern-fortran finite-elements machine-learning numerical-methods quantum-chemistry electronic-structure scientific-computing numerical-integration numerical-optimization
Created 2021-06-13
2,653 commits to main branch, last one 7 hours ago
openmopac
mopac openmopac
31
131
lgpl-3.0
6
Molecular Orbital PACkage
quantum-chemistry electronic-structure semiempirical-methods molecular-orbital-theory
Created 2019-03-25
975 commits to main branch, last one 20 days ago
f-fathurrahman
PWDFT.jl f-fathurrahman
23
116
unknown
13
Plane wave density functional theory using Julia programming language
julialang planewave-basis pseudopotentials electronic-structure density-functional-theory
Created 2018-02-22
2,013 commits to master branch, last one 21 days ago
joselado
pyqula joselado
30
85
gpl-3.0
6
Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.
disorder topology magnetism interactions fermi-surface moire-pattern spin-textures tight-binding heavy-fermions density-of-states mean-field-theory quantum-transport superconductivity symmetry-breaking spectral-functions electronic-structure topological-insulator non-collinear-magnetism
Created 2021-07-28
566 commits to master branch, last one about a month ago
mala-project
mala mala-project
26
82
bsd-3-clause
9
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
dft neural-network machine-learning electronic-structure density-functional-theory
Created 2021-03-31
2,538 commits to develop branch, last one 17 days ago
jjgoings
McMurchie-Davidson jjgoings
17
79
bsd-3-clause
3
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
scf chemistry integrals hartree-fock quantum-chemistry mcmurchie-davidson electronic-structure
Created 2017-02-10
195 commits to master branch, last one 6 months ago
SPARC-X
SPARC SPARC-X
38
73
gpl-3.0
9
Simulation Package for Ab-initio Real-space Calculations
hpc aimd portable kohn-sham real-space large-scale easy-install dft-calculations massively-parallel boundary-conditions electronic-structure structural-optimization finite-difference-method density-functional-theory machine-learned-potential
Created 2020-05-20
587 commits to master branch, last one 19 days ago
pablosanjose
Quantica.jl pablosanjose
8
71
other
4
Simulation of quantum systems on a lattice
tight-binding quantum-mechanics electronic-structure
Created 2020-04-02
1,484 commits to master branch, last one 18 days ago
ChiCheng45
Gaussium ChiCheng45
23
65
unknown
3
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
chemistry quantum-chemistry electronic-structure computational-chemistry
Created 2015-09-14
363 commits to master branch, last one 3 years ago
WMD-group
CarrierCapture.jl WMD-group
25
54
mit
24
Julia package to compute trap-assisted electron and hole capture in semiconductors
defects solar-cells semiconductors materials-design electronic-structure
Created 2018-04-23
313 commits to master branch, last one about a month ago
Quantum-Dynamics-Hub
libra-code Quantum-Dynamics-Hub
47
51
gpl-3.0
11
This repository has no description...
library quantum dynamics utilities nonadiabatic do-it-yourself atomic-orbitals object-oriented quantum-chemistry molecular-dynamics electronic-structure semiempirical-methods methodology-development
Created 2017-08-24
2,080 commits to master branch, last one about a month ago
santoshkumarradha
pysktb santoshkumarradha
9
47
gpl-3.0
6
Scientific Python package for solving Slater Koster tight-binding topological hamiltonian
ase dft python physics quantum pymatgen topology condensed hamiltonian slater-koster tight-binding band-structure electronic-structure computational-physics topological-insulator topological-insulators atomic-simulation-environment electronic-structure-calculations
Created 2020-04-12
91 commits to master branch, last one about a year 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
247 commits to main branch, last one 24 days ago
sissaschool
turborvb sissaschool
7
30
gpl-3.0
7
Quantum Monte Carlo package, TurboRVB
turborvb quantum-monte-carlo electronic-structure ab-initio-simulations
Created 2023-02-03
152 commits to devel branch, last one about a month ago