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OpenFermion quantumlib

387

1.6k

apache-2.0

111

The electronic structure package for quantum computers.

Created 2017-09-21

656 commits to master branch, last one 2 days ago

DFTK.jl JuliaMolSim

92

466

mit

16

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

1,336 commits to master branch, last one 8 days ago

best-of-atomistic-machine-learning JuDFTteam

41

454

cc-by-sa-4.0

12

🏆 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

424 commits to main branch, last one 8 days ago

Fortran-code-on-GitHub Beliavsky

63

337

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

2,990 commits to main branch, last one 22 hours ago

qmcpack QMCPACK

145

320

other

34

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 rocm oneapi c-plus-plus quantum-chemistry quantum-monte-carlo electronic-structure high-performance-computing

Created 2017-01-11

28,249 commits to develop branch, last one 17 hours ago

mopac openmopac

33

140

apache-2.0

6

Molecular Orbital PACkage

quantum-chemistry electronic-structure semiempirical-methods molecular-orbital-theory

Created 2019-03-25

1,037 commits to main branch, last one 17 days ago

PWDFT.jl f-fathurrahman

23

117

unknown

12

Plane wave density functional theory using Julia programming language

julialang planewave-basis pseudopotentials electronic-structure density-functional-theory

Created 2018-02-22

2,073 commits to master branch, last one about a month ago

pyqula joselado

34

97

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

571 commits to master branch, last one 5 days ago

mala mala-project

27

88

bsd-3-clause

8

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

2,717 commits to develop branch, last one 3 days ago

McMurchie-Davidson jjgoings

19

82

bsd-3-clause

2

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 9 months ago

SPARC SPARC-X

39

76

gpl-3.0

8

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

589 commits to master branch, last one 4 days ago

Quantica.jl pablosanjose

8

73

other

3

Simulation of quantum systems on a lattice

tight-binding quantum-mechanics electronic-structure

Created 2020-04-02

1,540 commits to master branch, last one 9 days ago

Gaussium ChiCheng45

23

66

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

CarrierCapture.jl WMD-group

24

58

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

326 commits to master branch, last one 2 days ago

libra-code Quantum-Dynamics-Hub

48

51

gpl-3.0

10

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 4 months ago

pysktb santoshkumarradha

9

50

gpl-3.0

5

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

easyunfold SMTG-Bham

12

48

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

259 commits to main branch, last one 26 days ago