ab-initio

There are 7 repositories under ab-initio topic.

DFTK.jl
JuliaMolSim / DFTK.jl
Density-functional toolkit
electronic-structure density-functional-theory kohn-sham toolkit mathematical-analysis julia plane-wave ab-initio numerical-analysis computational-chemistry materials-science
Language:Julia 412
tilde-lab / awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
awesome-list awesome materials materials-science materials-informatics materials-platform materials-discoveries ab-initio crystallography crystal-structure phase-diagrams phase-diagram materials-design materials-data computational-materials materials-genome data-science chemistry atomistic-simulations computational-materials-engineering
350
pyiron
pyiron / pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
ab-initio ase development-environment dft hdf5 ide lammps molecular-dynamics pyiron python simulation vasp
Language:Jupyter Notebook 343
abinit / abinit
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 embarking on making significant changes, please contact the Abinit group.
ab-initio dfpt kohn-sham mbpt density-functional-theory abinit fortran
Language:Fortran 200
pierrehirel / atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
science atomic-design ab-initio file-conversion atomistic-simulations dislocation materials-science cheminformatics polycrystal vasp quantum-espresso lammps gulp cif atomeye ovito siesta crystal-builder open-source physics-simulation
Language:Fortran 192
abacus-develop
deepmodeling / abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
ab-initio density-functional-theory dft electronic-structure
Language:C++ 151
doped
SMTG-Bham / doped
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-friendly yet powerful and fully-customisable manner.
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen semiconductors vasp defect-calculation defect-levels defect-thermodynamics shakenbreak transition-levels
Language:Python 111
ShakeNBreak
SMTG-Bham / ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp distortions ab-initio dft materials-design semiconductors
Language:Python 70
block-hczhai / block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
density-matrix-renomalization-group matrix-product-states dmrg quantum-chemistry ab-initio mrci pyscf
Language:C++ 59
sarisabban / RamaNet
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
protein-structure machine-learning pdb dataset neural-network denovo-design denovo protein-design rmsd topology hpc ab-initio amino-acids
Language:Python 47
aiida-vasp / aiida-vasp
A plugin to AiiDA for running simulations with VASP
aiida aiida-vasp vasp materials-science ab-initio
Language:Python 44
abinit / pseudo_dojo
Python framework for generating and validating pseudo potentials
ab-initio dft oncvpsp paw pseudopotentials
Language:HTML 41
SMTG-Bham / easyunfold
Band structure unfolding made easy!
ab-initio computational-chemistry computational-materials-science defects dft disorder electronic-structure symmetry-breaking unfolding vasp band-structure-unfolding
Language:Python 37
MineralsCloud / qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
thermodynamic-properties quasi-harmonic-approximation python3 scientific-computing ab-initio phonon
Language:Python 28
gkclab / libdmet_preview
A library of density matrix embedding theory (DMET).
quantum-chemistry condensed-matter-physics ab-initio density-matrix-embedding-theory
Language:Python 27
sarisabban / RosettaDesign
RosettaDesign using PyRosetta
ab-initio pyrosetta pdb backbone protein-design
Language:Python 27
ZhuGroup-Yale / fcdmft
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
quantum-embedding quantum-chemistry dynamical-mean-field-theory ab-initio condensed-matter-physics
Language:Python 27
tilde-lab / tilde
Materials informatics framework for ab initio data repositories
materials materials-science ab-initio materials-informatics quantum-espresso vasp crystal-structure crystallography
Language:Python 18
Takayuki-Miyagi / NuHamil-public
Matrix elements of NN+3N interactions based on chiral effective field theory
ab-initio fortran nuclear-physics
Language:Fortran 17
rohkeaID / elk-w90-improved
An interface for ELK-Wannier90 calculations
elk wannier90 physics dft abinitio-simulations wien2k vasp quantum-espresso density-functional-theory ab-initio hpc
Language:Fortran 16
sarisabban / VaxDesign
A script that computationally designs a vaccine
protein-structure protein-data-bank scaffold vaccine scaffold-protein receptor motif ab-initio covid-19 sars-cov-2
Language:Python 16
hauser-group / pyQChem
A Python module for scripting with Q-Chem
computational-chemistry molecular-physics ab-initio q-chem
Language:Python 14
JuDFTteam / aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
high-throughput workflow all-electron electronic-structure judft ab-initio aiida band-structure computational-materials-science condensed-matter-physics density-functional-theory forschungszentrum-juelich kohn-sham magnetism plane-wave spintronics full-potential
Language:Python 14
JuDFTteam / aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
kkr aiida workflow forschungszentrum-juelich electronic-structure multiple-scattering ab-initio all-electron band-structure coherent-potential-approximation computational-materials-science condensed-matter-physics defects density-functional-theory full-potential greens-functions high-throughput judft magnetism superconductivity
Language:Python 14
MineralsCloud / cij
Semiemperical quasiharmonic thermal elasticity
ab-initio solid-state-physics phonon scientific scientific-computing high-pressure python elasticity
Language:Python 14
oncvpsp / oncvpsp
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
pseudopotentials oncvpsp ab-initio dft
Language:Fortran 13
MineralsCloud / pgm
Calculate thermodynamic properties of matter using phonon gas model (PGM)
ab-initio anharmonicity python scientific-computing solid-state-physics
Language:Python 12
sarisabban / RosettaAbinitio
A bash script for an automated Rosetta Abinitio folding simulation on an HPC
ab-initio hpc rosetta rosetta-abinitio protein-folding proteins job-scheduler pbs sari plotting score
Language:Shell 11
alejandrogallo / vasp.vim
VASP Syntax for the VIM editor
vasp vim vim-plugin vim-syntax ab-initio quantum quantum-chemistry quantum-mechanics quantum-chemistry-programs
Language:Vim Script 10
FLEUR
JuDFTteam / FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
ab-initio all-electron computational-materials-science computational-physics condensed-matter-physics density-functional-theory dft electronic-structure forschungszentrum-juelich full-potential hpc judft kohn-sham lapw magnetism materials-science plane-wave scientific-computing spintronics quantum-materials
Language:Fortran 10
luzihen / AIMD_Toolkit
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
molecular-dynamics ab-initio vasp aimd
Language:MATLAB 10
Mostafa-sh / psp-converter
Pseudopotential converter from upf to psp8
density-functional-theory pseudopotentials dft ab-initio oncvpsp
Language:Python 10
mpds-io / mpds-ml-labs
This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical properties from the only crystalline structure (POSCAR or CIF).
materials-science materials-informatics crystallography crystal-structure cif poscar vasp ab-initio mpds-api machine-learning random-forest-regressor physical-properties mpds-platform
Language:HTML 10
PHOTOX / ABIN
Multipurpose ab initio MD program.
ab-initio molecular-dynamics
Language:Fortran 9
azadoks / PseudoPotentialIO.jl
Support for reading and using pseudopotentials in Julia
pseudopotential ab-initio computational-chemistry density-functional-theory electronic-structure materials-science
Language:Julia 7
davidkastner / molecuLearn
Extract patterns from ab-initio molecular dynamics simulations using machine learning.
ab-initio machine-learning molecular-dynamics
Language:Python 7