ab-initio
There are 75 repositories under ab-initio topic.
JuliaMolSim/DFTK.jl
Density-functional toolkit
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.
pierrehirel/atomsk
Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
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.
deepmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
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.
SMTG-Bham/ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
block-hczhai/block2-preview
Efficient parallel quantum chemistry DMRG in MPO formalism
shuaigroup/Renormalizer
Quantum dynamics package based on tensor network states
sarisabban/RamaNet
Preforms De novo protein design using machine learning and PyRosetta to generate a novel protein structure
aiida-vasp/aiida-vasp
A plugin to AiiDA for running simulations with VASP
SMTG-Bham/easyunfold
Band structure unfolding made easy!
abinit/pseudo_dojo
Python framework for generating and validating pseudo potentials
ZhuGroup-Yale/fcdmft
Ab initio full cell dynamical mean-field theory (DMFT) and GW+DMFT for solids
gkclab/libdmet_preview
A library of density matrix embedding theory (DMET).
sarisabban/RosettaDesign
RosettaDesign using PyRosetta
MineralsCloud/qha
A Python package for calculating thermodynamic properties under quasi-harmonic approximation, using data from ab-initio calculations
Takayuki-Miyagi/NuHamil-public
Matrix elements of NN+3N interactions based on chiral effective field theory
tilde-lab/tilde
Materials informatics framework for ab initio data repositories
sarisabban/VaxDesign
A script that computationally designs a vaccine
rohkeaID/elk-w90-improved
An interface for ELK-Wannier90 calculations
MineralsCloud/cij
Semiemperical quasiharmonic thermal elasticity
oncvpsp/oncvpsp
The official repository of the oncvpsp code to generate optimized norm-conserving Vanderbilt pseudopotentials
hauser-group/pyQChem
A Python module for scripting with Q-Chem
JuDFTteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
JuDFTteam/aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
JuDFTteam/FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
MineralsCloud/pgm
Calculate thermodynamic properties of matter using phonon gas model (PGM)
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).
sarisabban/RosettaAbinitio
A bash script for an automated Rosetta Abinitio folding simulation on an HPC
alejandrogallo/vasp.vim
VASP Syntax for the VIM editor
luzihen/AIMD_Toolkit
This a toolkit repository to read, and analysis ab initio molecular dynamics simulations
Mostafa-sh/psp-converter
Pseudopotential converter from upf to psp8
PHOTOX/ABIN
Multipurpose ab initio MD program.
davidkastner/molecuLearn
Extract patterns from ab-initio molecular dynamics simulations using machine learning.