Topic: vasp Goto Github

👇 Here are 182 public repositories matching this topic...

abelcarreras / dynaphopy
vasp,Phonon anharmonicity analysis from molecular dynamics
User: abelcarreras
Home Page: http://abelcarreras.github.io/DynaPhoPy/
anharmonicity lammps molecular-dynamics phonon phonopy vasp

aiida-vasp / aiida-vasp
vasp,A plugin to AiiDA for running simulations with VASP
Organization: aiida-vasp
Home Page: https://aiida-vasp.readthedocs.org/en/latest
aiida aiida-vasp vasp materials-science ab-initio

andrew-s-rosen / mof_screen
vasp,High-throughput DFT of MOFs using ASE/VASP
User: andrew-s-rosen
dft vasp screening mofs

ashtonmv / twod_materials
vasp,High throughput workflow tools for characterizing 2D materials in VASP.
User: ashtonmv
vasp materials-science 2d-materials

asif-iqbal-bhatti / high-entropy-alloys
vasp,Generate random alloys and compute various properties
User: asif-iqbal-bhatti
Home Page: https://asif-iqbal-bhatti.github.io/High-Entropy-Alloys/
gsfe materials-science bcc-crystal sqs mcsqs vasp screw-dislocations monte-carlo-simulation machine-learning materials-discovery

b-c-wang / vaspstudio
vasp,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
User: b-c-wang
vasp pyqt5 pyqt

band-unfolding / bandup
vasp,BandUP: Band Unfolding code for Plane-wave based calculations
Organization: band-unfolding
Home Page: http://www.ifm.liu.se/theomod/compphys/band-unfolding
band-unfolding band-structure vasp abinit quantum-espresso scientific-computing plane-wave castep python fortran

changchunhe / pyvaspflow
vasp,vasp calculation flow
User: changchunhe
Home Page: https://pyvaspflow.readthedocs.io
vasp data-processing defect-formation-energy

chengcheng-xiao / periodic_nbo
vasp,Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry
User: chengcheng-xiao
dft vasp crystal

chengcheng-xiao / vasp2wan90_v2_fix
vasp,An updated version of the VASP2WANNIER90v2 interface
User: chengcheng-xiao
vasp dft wannier90 patch spinor

chengcheng-xiao / vasp_opt_axis
vasp,Fix lattice component(s) during relaxation in VASP
User: chengcheng-xiao
vasp

chenggroup / ai2-kit
vasp,A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Organization: chenggroup
Home Page: http://wiki.cheng-group.net/ai2-kit_doc
chemistry cp2k deepmd hpc lammps slurm workflow mdanalysis vasp lasp

cloudiiink / pyw90
vasp,A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization
User: cloudiiink
python solid-state-physics tight-binding vasp wannier90

cndaqiang / dft-exercises
vasp,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]。
User: cndaqiang
dft density-functional-theory-exercises vasp

costrouc / dftfit
vasp,Interatomic potential creating using DFT training data.
User: costrouc
Home Page: https://chrisostrouchov.com/dftfit
dft md global-optimization lammps vasp quantum-espresso

fermisurfaces / ifermi
vasp,Fermi surface generation, analysis and visualisation.
Organization: fermisurfaces
Home Page: https://fermisurfaces.github.io/IFermi/
fermi-slice fermi-surface vasp

ftherrien / vaspgibbs
vasp,A simple way to calculate Gibbs free energy from Vasp calculations
User: ftherrien
abinitio-simulations vasp gibbs-energy thermodynamics

gabkrenzer / phononflow
vasp,A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.
User: gabkrenzer
phonopy phonopy-qha phonon-calculations phonon-dispersions modemap phonon-modes workflows vasp

gemdat-repos / gemdat
vasp,Python toolkit for molecular dynamics analysis
Organization: gemdat-repos
Home Page: https://gemdat.readthedocs.io
data-analysis lammps molecular-dynamics python vasp

haidi-ustc / maptool
vasp,Materials Project Tool : An useful tool for manipulating, analying and visualization input and output of materials simulation codes.
User: haidi-ustc
materials-science vasp dft visualization python database

hungpham2017 / mcu
vasp,Modeling and Crystallographic Utilities
User: hungpham2017
Home Page: https://hungqpham.com/mcu/index.html
vasp band-structure dos crystallography wavefunction

ifilot / edp
vasp,Electron Density Plotter
User: ifilot
Home Page: https://edp.imc-tue.nl/
electron-density vasp color-scheme density visualization

infant83 / vaspberry
vasp,Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
User: infant83
chern-number-calculation vasp circular-dichroism density-functional-theory

ionizing / rsgrad
vasp,A VASP calculation monitor. Written in Rust
User: ionizing
rust vasp dft

jichunlian / disorder
vasp,A code for generating irreducible site-occupancy configurations
User: jichunlian
disordered-doping materials-science condensed-matter-physics first-principles-calculations combinatorics space-group-operations crystal-structure substitution vacancy supercell

kumagai-group / pydefect
vasp,Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.
Organization: kumagai-group
Home Page: https://kumagai-group.github.io/pydefect/
python3 point-defects vasp vasp-calculations

kumagai-group / vise
vasp,VASP Integrated Supporting Environment
Organization: kumagai-group
Home Page: https://kumagai-group.github.io/vise/
vasp vasp-calculations vasp-processing python3 electronic-structure

materialsproject / atomate2
vasp,atomate2 is a library of computational materials science workflows
Organization: materialsproject
Home Page: https://materialsproject.github.io/atomate2/
materials-science high-throughput automation dft vasp

matersim / vasprun
vasp,quick analysis of vasp calculation
Organization: matersim
Home Page: https://vasprun-xml.readthedocs.io/en/latest/index.html
postprocess vasp

mturiansky / wavecar2unk
vasp,Converts the VASP WAVECAR to UNK files for wannier90.
User: mturiansky
vasp wannier90 physics materials-science

northword / wiki
vasp,《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
User: northword
Home Page: https://northword.cn
vasp vaspkit materials-studio linux pbs computation-simulation simulation calculations density-functional-theory dft

orest-d / p4vasp
vasp,p4vasp, the VASP Visualization Tool
User: orest-d
Home Page: http://www.p4vasp.at
vasp quantum-mechanics density-functional-theory visualization molecular-dynamics physics

pierrehirel / atomsk
vasp,Atomsk: A Tool For Manipulating And Converting Atomic Data Files -
User: pierrehirel
Home Page: https://atomsk.univ-lille.fr
ab-initio atomeye atomic-design atomistic-simulations cheminformatics cif crystal-builder dislocation file-conversion gulp lammps materials-science open-source ovito physics-simulation polycrystal quantum-espresso science siesta vasp

pyiron / pyiron
vasp,pyiron - an integrated development environment (IDE) for computational materials science.
Organization: pyiron
Home Page: http://pyiron.org
pyiron python molecular-dynamics ab-initio development-environment simulation ide ase hdf5 vasp

pyiron / pyiron_atomistics
vasp,pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
Organization: pyiron
Home Page: https://pyiron-atomistics.readthedocs.io
python pyiron lammps vasp gaussian dft

pytlab / vaspy
vasp,Manipulating VASP files with Python.
User: pytlab
Home Page: https://pypi.python.org/pypi/vaspy/
vasp data-processing data-visualization chemistry catalysis-informatics computational-chemistry

rohkeaid / elk-w90-improved
vasp,An interface for ELK-Wannier90 calculations
User: rohkeaid
elk wannier90 physics dft abinitio-simulations wien2k vasp quantum-espresso density-functional-theory ab-initio

romerogroup / pyprocar
vasp,A Python library for electronic structure pre/post-processing
Organization: romerogroup
abinit band-unfolder bandstructure dft elk fermi-surfaces python vasp

rubel75 / fold2bloch-vasp
vasp,Unfolding the band structure of a supercell obtained with VASP
User: rubel75
electronic-structure band-structure vasp

shahramyalameha / elatools
vasp,ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials
User: shahramyalameha
anisotropic-elastic-properties 3d-materials analysis wien2k vasp elastic irelast 2direlast pugh-ratio bulk-modulus

smtg-bham / doped
vasp,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.
Organization: smtg-bham
Home Page: https://doped.readthedocs.io
ab-initio computational-chemistry computational-materials-science defect-formation-energy defects dft doping fermi-level point-defects pymatgen

smtg-bham / easyunfold
vasp,Band structure unfolding made easy!
Organization: smtg-bham
Home Page: https://smtg-bham.github.io/easyunfold/
ab-initio computational-chemistry computational-materials-science defects dft disorder electronic-structure symmetry-breaking unfolding vasp

smtg-bham / shakenbreak
vasp,Defect structure-searching employing chemically-guided bond distortions
Organization: smtg-bham
Home Page: https://shakenbreak.readthedocs.io
materials materials-informatics point-defects science computational-chemistry pymatgen python3 symmetry-breaking structure-searching vasp

smtg-bham / surfaxe
vasp,Dealing with slabs for first principles calculations of surfaces
Organization: smtg-bham
Home Page: https://surfaxe.readthedocs.io
python3 science computational-chemistry materials surfaces pymatgen vasp

tilde-lab / tilde
vasp,Materials informatics framework for ab initio data repositories
Organization: tilde-lab
Home Page: https://db.tilde.pro
ab-initio crystal-structure crystallography materials materials-informatics materials-science quantum-espresso vasp

tomkeus / vasp_unfold
vasp,
User: tomkeus
bandstructure fatband procar python unfolding vasp

usnistgov / jarvis
vasp,JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ
Organization: usnistgov
Home Page: https://pages.nist.gov/jarvis/
dft md vasp lammps scikit-learn tensorflow pytorch atomistic-simulations materials-informatics mgi

vanceeasleaf / aces
vasp,A wrapper for many computational codes of thermal conductivity
User: vanceeasleaf
Home Page: http://vanceeasleaf.github.io/aces/
vasp lammps automation python thermal-conductivity

wmd-group / macrodensity
vasp,Python package to analyse electron density & electrostatic potential grids
Organization: wmd-group
Home Page: https://macrodensity.readthedocs.io
electrostatic-potential ionisation-potential workfunction density-functional-theory vasp semiconductor-physics charge-density

zerothi / sisl
vasp,Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
User: zerothi
Home Page: https://zerothi.github.io/sisl
physics negf geometry density-functional-theory siesta transiesta condensed-matter solid-state-physics solid-state graphene