vasp

There are 211 repositories under vasp topic.

  • pyiron

    pyiron/pyiron

    pyiron - an integrated development environment (IDE) for computational materials science.

    Language:Jupyter Notebook4231633954

  • usnistgov/jarvis

    About JARVIS-Tools: an open-source software package for data-driven atomistic materials design. Publications: https://scholar.google.com/citations?user=3w6ej94AAAAJ https://www.youtube.com/@dr_k_choudhary

    Language:Python3532593130

  • PytLab/VASPy

    Manipulating VASP files with Python.

    Language:Python287201199

  • materialsproject/atomate2

    atomate2 is a library of computational materials science workflows

    Language:Python2448227123

  • pierrehirel/atomsk

    Atomsk: A Tool For Manipulating And Converting Atomic Data Files -

    Language:Fortran231185874
  • 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.

    Language:Python216147937

  • zerothi/sisl

    Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations

    Language:Python2141651764

  • romerogroup/pyprocar

    A Python library for electronic structure pre/post-processing

    Language:Python1901613581

  • orest-d/p4vasp

    p4vasp, the VASP Visualization Tool

    Language:C++146113068

  • abelcarreras/DynaPhoPy

    Phonon anharmonicity analysis from molecular dynamics

    Language:Python131173053

  • Chengcheng-Xiao/VASP_OPT_AXIS

    Fix lattice component(s) during relaxation in VASP

    1243440
  • ShakeNBreak

    SMTG-Bham/ShakeNBreak

    Defect structure-searching employing chemically-guided bond distortions

    Language:Python10642923

  • band-unfolding/bandup

    BandUP: Band Unfolding code for Plane-wave based calculations

    Language:Fortran102183250

  • Chengcheng-Xiao/VASP2WAN90_v2_fix

    An updated version of the VASP2WANNIER90v2 interface

    Language:Fortran10041639

  • fermisurfaces/IFermi

    Fermi surface generation, analysis and visualisation.

    Language:Python9583336

  • WMD-group/MacroDensity

    Python package to analyse electron density & electrostatic potential grids

    Language:Python8791645

  • 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

    Language:Batchfile771017

  • chenggroup/ai2-kit

    A toolkit featured artificial intelligence × ab initio for computational chemistry research.

    Language:Python753316

  • Infant83/VASPBERRY

    Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

    Language:Fortran7142130

  • SMTG-Bham/surfaxe

    Dealing with slabs for first principles calculations of surfaces

    Language:Jupyter Notebook6531614

  • 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]。

    Language:Shell641125

  • kumagai-group/pydefect

    Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.

    Language:Python6332024
  • High-Entropy-Alloys

    Asif-Iqbal-Bhatti/High-Entropy-Alloys

    Generate random alloys and compute various properties

    Language:Python591312

  • ftherrien/VaspGibbs

    A simple way to calculate Gibbs free energy from Vasp calculations

    Language:Python58227

  • aiida-vasp/aiida-vasp

    A plugin to AiiDA for running simulations with VASP

    Language:Python56835650

  • SMTG-Bham/easyunfold

    Band structure unfolding made easy!

    Language:Python5652812

  • hungpham2017/mcu

    Modeling and Crystallographic Utilities

    Language:Python5071820
  • ElATools

    shahramyalameha/ElATools

    ElATools: A tool for analyzing anisotropic elastic properties of the 2D and 3D materials

    Language:Fortran501316

  • jichunlian/disorder

    A code for generating irreducible site-occupancy configurations

    Language:Fortran496318

  • pyiron/pyiron_atomistics

    pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.

    Language:Python47737118

  • Cloudiiink/pyw90

    A VASP and Wannier90 interfaced tool for projection analysis and fully automated dis energy window optimization

    Language:Python40183

  • ifilot/edp

    Electron Density Plotter

    Language:C++392104

  • MaterSim/vasprun

    quick analysis of vasp calculation

    Language:Python3701315

  • gabkrenzer/PhononFlow

    A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.

    Language:Shell34209

  • GEMDAT-repos/GEMDAT

    Python toolkit for molecular dynamics analysis

    Language:Python3111694

  • Ionizing/rsgrad

    A VASP calculation monitor. Written in Rust

    Language:Roff301112