vasp

There are 29 repositories under vasp topic.

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 359
usnistgov / jarvis
JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi ai quantum-computing
Language:Python 302
PytLab / VASPy
Manipulating VASP files with Python.
catalysis-informatics chemistry computational-chemistry data-processing data-visualization vasp
Language:Python 268
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 199
zerothi / sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
bigdft condensed-matter density-functional-theory dft geometry graphene gulp negf physics siesta solid-state solid-state-physics tbtrans tight-binding transiesta vasp wannier90
Language:Python 182
romerogroup / pyprocar
A Python library for electronic structure pre/post-processing
abinit band-unfolder bandstructure dft elk fermi-surfaces python vasp
Language:Python 170
materialsproject / atomate2
atomate2 is a library of computational materials science workflows
materials-science high-throughput automation dft vasp
Language:Python 156
orest-d / p4vasp
p4vasp, the VASP Visualization Tool
density-functional-theory molecular-dynamics physics quantum-mechanics vasp visualization
Language:C++ 136
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 130
abelcarreras / DynaPhoPy
Phonon anharmonicity analysis from molecular dynamics
anharmonicity lammps molecular-dynamics phonon phonopy vasp
Language:Python 113
Chengcheng-Xiao / VASP_OPT_AXIS
Fix lattice component(s) during relaxation in VASP
vasp
101
band-unfolding / bandup
BandUP: Band Unfolding code for Plane-wave based calculations
band-unfolding band-structure vasp abinit quantum-espresso scientific-computing plane-wave castep python fortran
Language:Fortran 98
fermisurfaces / IFermi
Fermi surface generation, analysis and visualisation.
fermi-surface fermi-slice vasp
Language:Python 87
Chengcheng-Xiao / VASP2WAN90_v2_fix
An updated version of the VASP2WANNIER90v2 interface
vasp dft wannier90 patch spinor
Language:Fortran 86
WMD-group / MacroDensity
Python package to analyse electron density & electrostatic potential grids
charge-density density-functional-theory electrostatic-potential ionisation-potential semiconductor-physics vasp workfunction
Language:Python 83
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 80
B-C-WANG / VaspStudio
An useful tool to submit your VASP job on HPC, manage your jobs and extract eneries...自动化VASP任务提交、计算结果提取，任务文件管理的工具
vasp pyqt5 pyqt
Language:Batchfile 72
Infant83 / VASPBERRY
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
chern-number-calculation vasp circular-dichroism density-functional-theory
Language:Fortran 60
cndaqiang / DFT-EXERCISES
DENSITY FUNCTIONAL THEORY EXERCISES. 本习题解答针对 DAVID S. SHOLL 的 Density functional theory: a practical introduction[1]一书。理论依据为密度泛函(DFT)理论，电子的交换关联使用广义梯度近似(GGA)下的 PBE 形式的交换关联泛函描述，使用投影缀加波赝势(PAW)描述电子与核的相互作用，计算程序为 Vienna Ab initio Simulation Package(VASP) [2-6]。
density-functional-theory-exercises dft vasp
Language:Shell 54
SMTG-Bham / surfaxe
Dealing with slabs for first principles calculations of surfaces
python3 science computational-chemistry materials surfaces pymatgen vasp
Language:Jupyter Notebook 52
ftherrien / VaspGibbs
A simple way to calculate Gibbs free energy from Vasp calculations
abinitio-simulations vasp gibbs-energy thermodynamics
Language:Python 51
chenggroup / ai2-kit
A toolkit featured artificial intelligence × ab initio for computational chemistry research.
chemistry cp2k deepmd hpc lammps slurm workflow mdanalysis vasp lasp
Language:Python 47
kumagai-group / pydefect
Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
python3 point-defects vasp vasp-calculations
Language:Python 46
aiida-vasp / aiida-vasp
A plugin to AiiDA for running simulations with VASP
aiida aiida-vasp vasp materials-science ab-initio
Language:Python 45
High-Entropy-Alloys
Asif-Iqbal-Bhatti / High-Entropy-Alloys
Generate random alloys and compute various properties
bcc-crystal gsfe machine-learning materials-discovery materials-science mcsqs monte-carlo-simulation p4vasp python random-alloys screw-dislocations sqs vasp
Language:Python 44
ElATools
shahramyalameha / ElATools
ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
anisotropic-elastic-properties 3d-materials analysis wien2k vasp elastic irelast 2direlast pugh-ratio bulk-modulus poisson-ratio elastic-properties 2d-heat-map pwave-modulus 3d-representation 3d-systems 2d-materials xmgrace gnuplot christoffel-equations
Language:Fortran 44
hungpham2017 / mcu
Modeling and Crystallographic Utilities
band-structure crystallography dos vasp wavefunction
Language:Python 43
jichunlian / disorder
A code for generating irreducible site-occupancy configurations
disordered-doping materials-science condensed-matter-physics first-principles-calculations combinatorics space-group-operations crystal-structure substitution vacancy supercell vasp multicomponent-alloys
Language:Fortran 43
pyiron / pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
python pyiron lammps vasp gaussian dft
Language:Python 43
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 42
MaterSim / vasprun
quick analysis of vasp calculation
postprocess vasp
Language:Python 35
ifilot / edp
Electron Density Plotter
color-scheme density electron-density vasp visualization
Language:C++ 33
Cloudiiink / pyw90
A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
python solid-state-physics tight-binding vasp wannier90
Language:Python 30
gabkrenzer / PhononFlow
A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
phonopy phonopy-qha phonon-calculations phonon-dispersions modemap phonon-modes workflows vasp
Language:Shell 29
tomkeus / vasp_unfold
vasp python unfolding procar fatband bandstructure
Language:Python 29
costrouc / dftfit
Interatomic potential creating using DFT training data.
dft global-optimization lammps md quantum-espresso vasp
Language:Python 26

vasp

pyiron / pyiron

usnistgov / jarvis

PytLab / VASPy

pierrehirel / atomsk

zerothi / sisl

romerogroup / pyprocar

materialsproject / atomate2

orest-d / p4vasp

SMTG-Bham / doped

abelcarreras / DynaPhoPy

Chengcheng-Xiao / VASP_OPT_AXIS

band-unfolding / bandup

fermisurfaces / IFermi

Chengcheng-Xiao / VASP2WAN90_v2_fix

WMD-group / MacroDensity

SMTG-Bham / ShakeNBreak

B-C-WANG / VaspStudio

Infant83 / VASPBERRY

cndaqiang / DFT-EXERCISES

SMTG-Bham / surfaxe

ftherrien / VaspGibbs

chenggroup / ai2-kit

kumagai-group / pydefect

aiida-vasp / aiida-vasp

Asif-Iqbal-Bhatti / High-Entropy-Alloys

shahramyalameha / ElATools

hungpham2017 / mcu

jichunlian / disorder

pyiron / pyiron_atomistics

SMTG-Bham / easyunfold

MaterSim / vasprun

ifilot / edp

Cloudiiink / pyw90

gabkrenzer / PhononFlow

tomkeus / vasp_unfold

costrouc / dftfit