abinitio-simulations

There are 1 repository under abinitio-simulations topic.

ftherrien / VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
abinitio-simulations vasp gibbs-energy thermodynamics
Language:Python 50
MineralsCloud / Express.jl
Express: a high-level, extensible workflow framework for accelerating ab initio calculations for the materials science community
workflows abinitio-simulations materials-science geophysics julia-package quantum-espresso physics
Language:Julia 24
rashidrafeek / Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
quantum-espresso electronic-structure abinitio-simulations density-functional-theory
Language:Python 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
tilde-lab / pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
abinitio abinitio-simulations crystal-structure crystal first-principles materials-science crystallography crystal-ab-initio gaussian gaussian-lcao emsl computational-chemistry computational-materials atomistic-simulations
Language:Python 11
ezpzbz / aiida-orca
AiiDA Plugin for ORCA
computational-chemistry abinitio-simulations dft orca-quantum-chemistry
Language:Python 7
piti-diablotin / qAgate
Qt interface for agate: https://github.com/piti-diablotin/agate
agate abinit dft abinitio-simulations
Language:C++ 6
scripts
sufyanshk / scripts
VASP structure relaxations bash and gnuplot scripts.
vasp vasp-calculations gnuplot bash-script density-functional-theory abinitio-simulations
Language:Shell 5
SotaYoshida / BCGP_ECI
BCGP_ECI(Bayesian Constrained Gaussian Proocess model for Extrapolations in CI methods)
julia gaussian-processes nuclear-physics abinitio-simulations
Language:Julia 4
spindynamics / TBKOSTER
Tight-Binding Kernel of Objets for SpinTronics Enhanced Research
tight-binding abinitio-simulations
Language:Fortran 4
Bhattacharya-Lab / DConStruct
Hybridized distance- and contact-based hierarchical protein folding
protein-folding protein-modeling abinitio-simulations protein-structure-prediction
Language:Python 2
gabriele16 / osmotic_transport_scaling_laws
Workflow for the calculation of osmotic transport coefficients from enhanced sampling simulations
abinitio-simulations molecular-dynamics
Language:Jupyter Notebook 2
MineralsCloud / AbInitioSoftwareBase.jl
Provides a common API that shared by some ab initio software
julia-package abinitio-simulations commands
Language:Julia 2
MineralsCloud / QuantumESPRESSO.jl
This package could handle the interaction with Quantum ESPRESSO software
quantum-espresso julia-package abinitio-simulations wrapper-library materials-science condensed-matter-physics
Language:Julia 1
QuantumComputing
Sampa-USP / QuantumComputing
The Sampa group at USP's Institute of Physics studies electronic, structural, magnetic, and transport properties in nanostructured materials, focusing on quantum confinement effects in semiconductor nanowires, carbon and BN nanotubes, metallic wires, and chemically absorbed molecules on metallic surfaces, using ab initio calculations based on DFT.
abinitio-simulations materials-science quantum-computing quantum-materials-science quantum-noise-mitigation dft-calculations
Language:Jupyter Notebook 1
Gourhari / README
Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW
dft cdft tddft abinitio-simulations liesst magnetism catalysis aromaticity machine-learning deep-learning metal-organic-framework qsar-qspr-qstr carbon-capture-sequestration ultrafast-click-chemistry-reactions ultracold-reactions metastable-compounds hydrogen-storage microsolvation superalkalis-superhalogens pso-fa-ga-sa-bh
Language:Jupyter Notebook 0
juferafo / w2k_w90_py
WIEN2k and Wannier90 Python Package
python wien2k wannier90 abinitio-simulations
Language:Python 0
NellieAT / CompChemThesis
Clean yet flexible MSc thesis template (developed in LaTeX via Sublime Text 3) intended for computational chemists
thesis-latex-template computational-chemists materials-science ucl msc-thesis latex sublime-text-3 abinitio-simulations smtg-ucl
0
pyMayCoor
pawelgoj / pyMayCoor
Software for processing Mayer bond orders.
python mayer-bond-orders abinitio-simulations cpmd quantum-chemistry kivy kivymd matplotlib python-gui
Language:Python
pthibaud / docker-DFT
Docker image for DFT and MD codes
abinitio-simulations dft electronic-structure molecular-dynamics
Language:Dockerfile